Molecule SMILES: CC1C2CC2C2CC1O2
Rotational constants A, B, C (GHz): 2.32923, 1.99784, 1.44169
Dipole moment mu (Debye): 1.5484
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 999.8788
Zero-point vibrational energy (Hartree): 0.185393
Internal energy at 0 K (Hartree): -387.067726
Internal energy at 298.15 K (Hartree): -387.060367
Enthalpy at 298.15 K (Hartree): -387.059423
Free energy at 298.15 K (Hartree): -387.099004
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -2024.1526437551
Atomization energy at 298.15 K (kcal/mol): -2038.1994327201
Atomization enthalpy at 298.15 K (kcal/mol): -2050.054332748
Atomization free energy at 298.15 K (kcal/mol): -1881.1540103081