Molecule SMILES: CC1C2C3C(O)C1C23C
Rotational constants A, B, C (GHz): 2.55759, 1.56469, 1.20344
Dipole moment mu (Debye): 1.9317
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1127.1822
Zero-point vibrational energy (Hartree): 0.182268
Internal energy at 0 K (Hartree): -387.047015
Internal energy at 298.15 K (Hartree): -387.038169
Enthalpy at 298.15 K (Hartree): -387.037225
Free energy at 298.15 K (Hartree): -387.079961
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -2011.156304856
Atomization energy at 298.15 K (kcal/mol): -2024.2699879381
Atomization enthalpy at 298.15 K (kcal/mol): -2036.124887966
Atomization free energy at 298.15 K (kcal/mol): -1869.2043564211