Molecule SMILES: CC1CC(=O)NCC1O
Rotational constants A, B, C (GHz): 2.42602, 1.41469, 1.06819
Dipole moment mu (Debye): 2.7412
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1182.6656
Zero-point vibrational energy (Hartree): 0.172391
Internal energy at 0 K (Hartree): -440.33669
Internal energy at 298.15 K (Hartree): -440.327772
Enthalpy at 298.15 K (Hartree): -440.326828
Free energy at 298.15 K (Hartree): -440.370118
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1907.649950324
Atomization energy at 298.15 K (kcal/mol): -1919.828644996
Atomization enthalpy at 298.15 K (kcal/mol): -1931.090549019
Atomization free energy at 298.15 K (kcal/mol): -1772.121811522