Molecule SMILES: CC1C2C3CC(O3)C12O
Rotational constants A, B, C (GHz): 2.37166, 1.94664, 1.40441
Dipole moment mu (Debye): 0.8978
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 988.1786
Zero-point vibrational energy (Hartree): 0.159691
Internal energy at 0 K (Hartree): -422.96827
Internal energy at 298.15 K (Hartree): -422.960475
Enthalpy at 298.15 K (Hartree): -422.95953
Free energy at 298.15 K (Hartree): -423.000064
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1825.4098758021
Atomization energy at 298.15 K (kcal/mol): -1837.4053378461
Atomization enthalpy at 298.15 K (kcal/mol): -1848.073618355
Atomization free energy at 298.15 K (kcal/mol): -1695.8499750991