Molecule SMILES: CC12CC1CC1(CC1)O2
Rotational constants A, B, C (GHz): 3.253, 1.364, 1.21441
Dipole moment mu (Debye): 1.1324
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1133.8644
Zero-point vibrational energy (Hartree): 0.182442
Internal energy at 0 K (Hartree): -387.074712
Internal energy at 298.15 K (Hartree): -387.066471
Enthalpy at 298.15 K (Hartree): -387.065527
Free energy at 298.15 K (Hartree): -387.107008
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -2028.536421629
Atomization energy at 298.15 K (kcal/mol): -2042.0297476561
Atomization enthalpy at 298.15 K (kcal/mol): -2053.884647684
Atomization free energy at 298.15 K (kcal/mol): -1886.1765923441