Molecule SMILES: C1CC1(CC(=O)C=O)O
Rotational constants A, B, C (GHz): 2.46481, 1.34239, 1.0243
Dipole moment mu (Debye): 0.8502
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 1175.4586
Zero-point vibrational energy (Hartree): 0.132878
Internal energy at 0 K (Hartree): -458.962231
Internal energy at 298.15 K (Hartree): -458.953144
Enthalpy at 298.15 K (Hartree): -458.9522
Free energy at 298.15 K (Hartree): -458.996843
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1685.2871161021
Atomization energy at 298.15 K (kcal/mol): -1694.6941035211
Atomization enthalpy at 298.15 K (kcal/mol): -1704.1770195291
Atomization free energy at 298.15 K (kcal/mol): -1570.6104738611