Molecule SMILES: OC1C2CC(O2)C1C=O
Rotational constants A, B, C (GHz): 3.05313, 1.55368, 1.26998
Dipole moment mu (Debye): 3.8006
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 999.3656
Zero-point vibrational energy (Hartree): 0.13596
Internal energy at 0 K (Hartree): -458.939594
Internal energy at 298.15 K (Hartree): -458.932035
Enthalpy at 298.15 K (Hartree): -458.931091
Free energy at 298.15 K (Hartree): -458.971948
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1671.0821948691
Atomization energy at 298.15 K (kcal/mol): -1681.4480160401
Atomization enthalpy at 298.15 K (kcal/mol): -1690.930932048
Atomization free energy at 298.15 K (kcal/mol): -1554.9886373061