Molecule SMILES: [NH3+]CC1(C[N-]C1=O)C#N
Rotational constants A, B, C (GHz): 2.20833, 0.9177, 0.72283
Dipole moment mu (Debye): 5.9218
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1550.1989
Zero-point vibrational energy (Hartree): 0.12004
Internal energy at 0 K (Hartree): -434.097035
Internal energy at 298.15 K (Hartree): -434.085107
Enthalpy at 298.15 K (Hartree): -434.084163
Free energy at 298.15 K (Hartree): -434.137322
Heat capacity at 298.15 K (cal/mol K): 37.75
Atomization energy at 0 K (kcal/mol): -1597.074410918
Atomization energy at 298.15 K (kcal/mol): -1603.8094650151
Atomization enthalpy at 298.15 K (kcal/mol): -1612.6993850181
Atomization free energy at 298.15 K (kcal/mol): -1492.232089725