Molecule SMILES: C1CC1(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.31574, 1.40283, 0.94156
Dipole moment mu (Debye): 4.2023
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1218.3727
Zero-point vibrational energy (Hartree): 0.13327
Internal energy at 0 K (Hartree): -458.976456
Internal energy at 298.15 K (Hartree): -458.967343
Enthalpy at 298.15 K (Hartree): -458.966399
Free energy at 298.15 K (Hartree): -459.010935
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1694.2134316271
Atomization energy at 298.15 K (kcal/mol): -1703.604103812
Atomization enthalpy at 298.15 K (kcal/mol): -1713.08701982
Atomization free energy at 298.15 K (kcal/mol): -1579.4533306891