Molecule SMILES: CC1=CC2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.501, 1.78047, 1.24966
Dipole moment mu (Debye): 2.1439
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1018.1134
Zero-point vibrational energy (Hartree): 0.134252
Internal energy at 0 K (Hartree): -421.789491
Internal energy at 298.15 K (Hartree): -421.781354
Enthalpy at 298.15 K (Hartree): -421.78041
Free energy at 298.15 K (Hartree): -421.822339
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1713.5670642051
Atomization energy at 298.15 K (kcal/mol): -1723.5708126831
Atomization enthalpy at 298.15 K (kcal/mol): -1733.0537286911
Atomization free energy at 298.15 K (kcal/mol): -1598.0395197601