Molecule SMILES: CC12CC1OC1CC21C
Rotational constants A, B, C (GHz): 2.17225, 2.02769, 1.35205
Dipole moment mu (Debye): 1.5857
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1042.6996
Zero-point vibrational energy (Hartree): 0.182143
Internal energy at 0 K (Hartree): -387.062705
Internal energy at 298.15 K (Hartree): -387.054318
Enthalpy at 298.15 K (Hartree): -387.053374
Free energy at 298.15 K (Hartree): -387.094887
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -2021.001921066
Atomization energy at 298.15 K (kcal/mol): -2034.4036307791
Atomization enthalpy at 298.15 K (kcal/mol): -2046.258530807
Atomization free energy at 298.15 K (kcal/mol): -1878.5705557551