Molecule SMILES: CC1(O)CC2C3CC1C23
Rotational constants A, B, C (GHz): 2.91725, 1.61483, 1.45515
Dipole moment mu (Debye): 1.1155
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1010.5068
Zero-point vibrational energy (Hartree): 0.18369
Internal energy at 0 K (Hartree): -387.075158
Internal energy at 298.15 K (Hartree): -387.067319
Enthalpy at 298.15 K (Hartree): -387.066374
Free energy at 298.15 K (Hartree): -387.106715
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -2028.816290643
Atomization energy at 298.15 K (kcal/mol): -2042.561875288
Atomization enthalpy at 298.15 K (kcal/mol): -2054.416147807
Atomization free energy at 298.15 K (kcal/mol): -1885.992732207