Molecule SMILES: CC12C3CC1=CCC2O3
Rotational constants A, B, C (GHz): 2.31081, 2.00691, 1.8217
Dipole moment mu (Debye): 1.2127
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 915.7855
Zero-point vibrational energy (Hartree): 0.16011
Internal energy at 0 K (Hartree): -385.833082
Internal energy at 298.15 K (Hartree): -385.825859
Enthalpy at 298.15 K (Hartree): -385.824914
Free energy at 298.15 K (Hartree): -385.864137
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1877.2540418731
Atomization energy at 298.15 K (kcal/mol): -1889.6090665741
Atomization enthalpy at 298.15 K (kcal/mol): -1900.277347083
Atomization free energy at 298.15 K (kcal/mol): -1747.4864356911