Molecule SMILES: CC1CC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.35326, 1.52593, 1.48103
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1010.1226
Zero-point vibrational energy (Hartree): 0.185862
Internal energy at 0 K (Hartree): -387.08771
Internal energy at 298.15 K (Hartree): -387.080672
Enthalpy at 298.15 K (Hartree): -387.079728
Free energy at 298.15 K (Hartree): -387.118777
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -2036.6927836111
Atomization energy at 298.15 K (kcal/mol): -2050.9410029651
Atomization enthalpy at 298.15 K (kcal/mol): -2062.795902993
Atomization free energy at 298.15 K (kcal/mol): -1893.5617457651