Molecule SMILES: CN1CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.17263, 1.85029, 1.36772
Dipole moment mu (Debye): 3.2876
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 930.0245
Zero-point vibrational energy (Hartree): 0.142831
Internal energy at 0 K (Hartree): -401.044455
Internal energy at 298.15 K (Hartree): -401.036412
Enthalpy at 298.15 K (Hartree): -401.035468
Free energy at 298.15 K (Hartree): -401.076939
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1628.4605285711
Atomization energy at 298.15 K (kcal/mol): -1638.522007877
Atomization enthalpy at 298.15 K (kcal/mol): -1648.005551394
Atomization free energy at 298.15 K (kcal/mol): -1514.83810145