Molecule SMILES: CC12CC1C=CCCO2
Rotational constants A, B, C (GHz): 2.41543, 1.77209, 1.28829
Dipole moment mu (Debye): 1.1452
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1070.4384
Zero-point vibrational energy (Hartree): 0.183351
Internal energy at 0 K (Hartree): -387.082036
Internal energy at 298.15 K (Hartree): -387.073778
Enthalpy at 298.15 K (Hartree): -387.072834
Free energy at 298.15 K (Hartree): -387.114186
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -2033.1322975451
Atomization energy at 298.15 K (kcal/mol): -2046.6149559191
Atomization enthalpy at 298.15 K (kcal/mol): -2058.469855947
Atomization free energy at 298.15 K (kcal/mol): -1890.6808519461