Molecule SMILES: NC12CC1C(O)C2C#N
Rotational constants A, B, C (GHz): 2.2135, 1.65972, 1.17063
Dipole moment mu (Debye): 4.0055
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1074.3683
Zero-point vibrational energy (Hartree): 0.135847
Internal energy at 0 K (Hartree): -417.98025
Internal energy at 298.15 K (Hartree): -417.971427
Enthalpy at 298.15 K (Hartree): -417.970483
Free energy at 298.15 K (Hartree): -418.013736
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1672.3949436971
Atomization energy at 298.15 K (kcal/mol): -1681.967593492
Atomization enthalpy at 298.15 K (kcal/mol): -1691.4505095
Atomization free energy at 298.15 K (kcal/mol): -1556.907559828