Molecule SMILES: C1CN1CC=O
Rotational constants A, B, C (GHz): 12.0259, 1.88839, 1.78884
Dipole moment mu (Debye): 2.6644
Isotropic polarizability alpha (Bohr^3): 50.88
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 677.2239
Zero-point vibrational energy (Hartree): 0.106753
Internal energy at 0 K (Hartree): -286.459793
Internal energy at 298.15 K (Hartree): -286.453456
Enthalpy at 298.15 K (Hartree): -286.452512
Free energy at 298.15 K (Hartree): -286.49031
Heat capacity at 298.15 K (cal/mol K): 21.491
Atomization energy at 0 K (kcal/mol): -1206.294436186
Atomization energy at 298.15 K (kcal/mol): -1213.871607361
Atomization enthalpy at 298.15 K (kcal/mol): -1220.984421876
Atomization free energy at 298.15 K (kcal/mol): -1123.318921116