Molecule SMILES: CC1=CCC2CC(C1)O2
Rotational constants A, B, C (GHz): 2.85816, 1.50037, 1.1796
Dipole moment mu (Debye): 1.5485
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1129.915
Zero-point vibrational energy (Hartree): 0.184304
Internal energy at 0 K (Hartree): -387.09675
Internal energy at 298.15 K (Hartree): -387.088801
Enthalpy at 298.15 K (Hartree): -387.087857
Free energy at 298.15 K (Hartree): -387.128842
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -2042.3654649711
Atomization energy at 298.15 K (kcal/mol): -2056.0420236261
Atomization enthalpy at 298.15 K (kcal/mol): -2067.896923654
Atomization free energy at 298.15 K (kcal/mol): -1899.8776238501