Molecule SMILES: CC1CNC1=O
Rotational constants A, B, C (GHz): 5.09171, 3.88977, 2.43681
Dipole moment mu (Debye): 3.5654
Isotropic polarizability alpha (Bohr^3): 50.52
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 539.0137
Zero-point vibrational energy (Hartree): 0.108515
Internal energy at 0 K (Hartree): -286.517094
Internal energy at 298.15 K (Hartree): -286.510925
Enthalpy at 298.15 K (Hartree): -286.509981
Free energy at 298.15 K (Hartree): -286.54679
Heat capacity at 298.15 K (cal/mol K): 21.625
Atomization energy at 0 K (kcal/mol): -1242.251329395
Atomization energy at 298.15 K (kcal/mol): -1249.933922082
Atomization enthalpy at 298.15 K (kcal/mol): -1257.046736597
Atomization free energy at 298.15 K (kcal/mol): -1158.760629436