Molecule SMILES: CC1C2C(O)C2(O)C1C
Rotational constants A, B, C (GHz): 2.05417, 1.52957, 1.36232
Dipole moment mu (Debye): 1.9313
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1117.1353
Zero-point vibrational energy (Hartree): 0.180896
Internal energy at 0 K (Hartree): -424.192397
Internal energy at 298.15 K (Hartree): -424.182828
Enthalpy at 298.15 K (Hartree): -424.181883
Free energy at 298.15 K (Hartree): -424.225721
Heat capacity at 298.15 K (cal/mol K): 37.2
Atomization energy at 0 K (kcal/mol): -1965.7089655311
Atomization energy at 298.15 K (kcal/mol): -1978.368332097
Atomization enthalpy at 298.15 K (kcal/mol): -1990.2226046161
Atomization free energy at 298.15 K (kcal/mol): -1823.7381918261