Molecule SMILES: [NH3+]CC1(CC(=O)[N-]1)C#N
Rotational constants A, B, C (GHz): 2.56174, 1.26451, 1.01592
Dipole moment mu (Debye): 4.2724
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1180.5791
Zero-point vibrational energy (Hartree): 0.124503
Internal energy at 0 K (Hartree): -434.091177
Internal energy at 298.15 K (Hartree): -434.082348
Enthalpy at 298.15 K (Hartree): -434.081404
Free energy at 298.15 K (Hartree): -434.124999
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1593.3984631961
Atomization energy at 298.15 K (kcal/mol): -1602.0781676841
Atomization enthalpy at 298.15 K (kcal/mol): -1610.9680876871
Atomization free energy at 298.15 K (kcal/mol): -1484.4992963181