Molecule SMILES: CC1NCC1=O
Rotational constants A, B, C (GHz): 4.90898, 3.93292, 2.38617
Dipole moment mu (Debye): 2.556
Isotropic polarizability alpha (Bohr^3): 50.49
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 545.7113
Zero-point vibrational energy (Hartree): 0.107628
Internal energy at 0 K (Hartree): -286.484904
Internal energy at 298.15 K (Hartree): -286.478789
Enthalpy at 298.15 K (Hartree): -286.477845
Free energy at 298.15 K (Hartree): -286.514513
Heat capacity at 298.15 K (cal/mol K): 21.712
Atomization energy at 0 K (kcal/mol): -1222.051814685
Atomization energy at 298.15 K (kcal/mol): -1229.768292858
Atomization enthalpy at 298.15 K (kcal/mol): -1236.881107373
Atomization free energy at 298.15 K (kcal/mol): -1138.506521443