Molecule SMILES: CC1CC(O1)C(C)=O
Rotational constants A, B, C (GHz): 4.71106, 1.28943, 1.09343
Dipole moment mu (Debye): 1.8617
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1111.7841
Zero-point vibrational energy (Hartree): 0.151288
Internal energy at 0 K (Hartree): -384.949364
Internal energy at 298.15 K (Hartree): -384.940499
Enthalpy at 298.15 K (Hartree): -384.939555
Free energy at 298.15 K (Hartree): -384.984069
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1717.3942415961
Atomization energy at 298.15 K (kcal/mol): -1727.829088757
Atomization enthalpy at 298.15 K (kcal/mol): -1737.905628279
Atomization free energy at 298.15 K (kcal/mol): -1598.788137997