Molecule SMILES: CC1(CC(=O)C1O)C=O
Rotational constants A, B, C (GHz): 2.45389, 1.30518, 1.1851
Dipole moment mu (Debye): 2.1297
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1115.4821
Zero-point vibrational energy (Hartree): 0.132212
Internal energy at 0 K (Hartree): -458.977178
Internal energy at 298.15 K (Hartree): -458.967707
Enthalpy at 298.15 K (Hartree): -458.966763
Free energy at 298.15 K (Hartree): -459.011677
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1694.6664931251
Atomization energy at 298.15 K (kcal/mol): -1703.832517088
Atomization enthalpy at 298.15 K (kcal/mol): -1713.3154330961
Atomization free energy at 298.15 K (kcal/mol): -1579.918942367