Molecule SMILES: CCC12CC1C=CCO2
Rotational constants A, B, C (GHz): 3.20554, 1.33065, 1.10091
Dipole moment mu (Debye): 0.8896
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1187.0434
Zero-point vibrational energy (Hartree): 0.182944
Internal energy at 0 K (Hartree): -387.08493
Internal energy at 298.15 K (Hartree): -387.076375
Enthalpy at 298.15 K (Hartree): -387.075431
Free energy at 298.15 K (Hartree): -387.117859
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -2034.9483085911
Atomization energy at 298.15 K (kcal/mol): -2048.2445967921
Atomization enthalpy at 298.15 K (kcal/mol): -2060.09949682
Atomization free energy at 298.15 K (kcal/mol): -1892.9856925031