Molecule SMILES: C[NH2+]C1C[C-](C#N)C1=O
Rotational constants A, B, C (GHz): 3.60127, 1.0014, 0.85437
Dipole moment mu (Debye): 13.0925
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.176
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1340.2443
Zero-point vibrational energy (Hartree): 0.137545
Internal energy at 0 K (Hartree): -417.968277
Internal energy at 298.15 K (Hartree): -417.959526
Enthalpy at 298.15 K (Hartree): -417.958582
Free energy at 298.15 K (Hartree): -418.002296
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1664.8817784401
Atomization energy at 298.15 K (kcal/mol): -1674.4996088831
Atomization enthalpy at 298.15 K (kcal/mol): -1683.982524891
Atomization free energy at 298.15 K (kcal/mol): -1549.7288568681