Molecule SMILES: CC1CC(O)C(=O)N1C
Rotational constants A, B, C (GHz): 2.32534, 1.53416, 0.99393
Dipole moment mu (Debye): 3.842
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1215.4004
Zero-point vibrational energy (Hartree): 0.171182
Internal energy at 0 K (Hartree): -440.338432
Internal energy at 298.15 K (Hartree): -440.329136
Enthalpy at 298.15 K (Hartree): -440.328191
Free energy at 298.15 K (Hartree): -440.372294
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1908.7430710021
Atomization energy at 298.15 K (kcal/mol): -1920.684567272
Atomization enthalpy at 298.15 K (kcal/mol): -1931.9458437861
Atomization free energy at 298.15 K (kcal/mol): -1773.487271106