Molecule SMILES: CC12CC1C1(CO1)CC2
Rotational constants A, B, C (GHz): 3.23677, 1.2747, 1.16641
Dipole moment mu (Debye): 2.0429
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1164.3647
Zero-point vibrational energy (Hartree): 0.183205
Internal energy at 0 K (Hartree): -387.079423
Internal energy at 298.15 K (Hartree): -387.071246
Enthalpy at 298.15 K (Hartree): -387.070302
Free energy at 298.15 K (Hartree): -387.111703
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -2031.4926165281
Atomization energy at 298.15 K (kcal/mol): -2045.0261031311
Atomization enthalpy at 298.15 K (kcal/mol): -2056.881003159
Atomization free energy at 298.15 K (kcal/mol): -1889.1227470991