Molecule SMILES: CC1=CC(=O)CC1O
Rotational constants A, B, C (GHz): 3.44823, 1.71172, 1.20373
Dipole moment mu (Debye): 4.6352
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 974.7239
Zero-point vibrational energy (Hartree): 0.129695
Internal energy at 0 K (Hartree): -383.780514
Internal energy at 298.15 K (Hartree): -383.772534
Enthalpy at 298.15 K (Hartree): -383.771589
Free energy at 298.15 K (Hartree): -383.812944
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1611.78196686
Atomization energy at 298.15 K (kcal/mol): -1620.9950539981
Atomization enthalpy at 298.15 K (kcal/mol): -1629.884974001
Atomization free energy at 298.15 K (kcal/mol): -1505.1192420581