Molecule SMILES: CC1CC1C1C2CC1O2
Rotational constants A, B, C (GHz): 3.53, 1.11699, 1.01367
Dipole moment mu (Debye): 2.1142
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1261.0113
Zero-point vibrational energy (Hartree): 0.182349
Internal energy at 0 K (Hartree): -387.000858
Internal energy at 298.15 K (Hartree): -386.992502
Enthalpy at 298.15 K (Hartree): -386.991557
Free energy at 298.15 K (Hartree): -387.034362
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1982.1923719431
Atomization energy at 298.15 K (kcal/mol): -1995.6135344351
Atomization enthalpy at 298.15 K (kcal/mol): -2007.467806954
Atomization free energy at 298.15 K (kcal/mol): -1840.5905735301