Molecule SMILES: CC12CC1OC2
Rotational constants A, B, C (GHz): 6.30494, 3.69329, 2.91269
Dipole moment mu (Debye): 1.8852
Isotropic polarizability alpha (Bohr^3): 53.11
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 506.8939
Zero-point vibrational energy (Hartree): 0.119607
Internal energy at 0 K (Hartree): -270.388222
Internal energy at 298.15 K (Hartree): -270.382545
Enthalpy at 298.15 K (Hartree): -270.381601
Free energy at 298.15 K (Hartree): -270.416941
Heat capacity at 298.15 K (cal/mol K): 21.353
Atomization energy at 0 K (kcal/mol): -1309.987160891
Atomization energy at 298.15 K (kcal/mol): -1318.867668259
Atomization enthalpy at 298.15 K (kcal/mol): -1326.573478779
Atomization free energy at 298.15 K (kcal/mol): -1219.506010672