Molecule SMILES: OC1CC=CC2CC12O
Rotational constants A, B, C (GHz): 2.29395, 1.84264, 1.21929
Dipole moment mu (Debye): 1.8411
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1048.9951
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -423.022116
Internal energy at 298.15 K (Hartree): -423.013918
Enthalpy at 298.15 K (Hartree): -423.012974
Free energy at 298.15 K (Hartree): -423.054232
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1859.1987254161
Atomization energy at 298.15 K (kcal/mol): -1870.941301333
Atomization enthalpy at 298.15 K (kcal/mol): -1881.610209351
Atomization free energy at 298.15 K (kcal/mol): -1729.840882611