Molecule SMILES: CC1C(=O)CC1(O)CO
Rotational constants A, B, C (GHz): 2.7548, 1.17935, 0.99728
Dipole moment mu (Debye): 4.6419
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1240.9587
Zero-point vibrational energy (Hartree): 0.156041
Internal energy at 0 K (Hartree): -460.168063
Internal energy at 298.15 K (Hartree): -460.158214
Enthalpy at 298.15 K (Hartree): -460.15727
Free energy at 298.15 K (Hartree): -460.202885
Heat capacity at 298.15 K (cal/mol K): 36.196
Atomization energy at 0 K (kcal/mol): -1814.1059286761
Atomization energy at 298.15 K (kcal/mol): -1824.811859725
Atomization enthalpy at 298.15 K (kcal/mol): -1835.480767743
Atomization free energy at 298.15 K (kcal/mol): -1686.190101553