Molecule SMILES: CC(=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.51449, 1.55403, 1.36566
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 925.9831
Zero-point vibrational energy (Hartree): 0.129059
Internal energy at 0 K (Hartree): -383.681615
Internal energy at 298.15 K (Hartree): -383.674196
Enthalpy at 298.15 K (Hartree): -383.673252
Free energy at 298.15 K (Hartree): -383.714021
Heat capacity at 298.15 K (cal/mol K): 27.254
Atomization energy at 0 K (kcal/mol): -1549.7219542691
Atomization energy at 298.15 K (kcal/mol): -1559.287073956
Atomization enthalpy at 298.15 K (kcal/mol): -1568.177621468
Atomization free energy at 298.15 K (kcal/mol): -1443.044169251