Molecule SMILES: C1CC1C12CC3OC1C23
Rotational constants A, B, C (GHz): 3.99903, 1.2466, 1.17558
Dipole moment mu (Debye): 1.8958
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1112.9169
Zero-point vibrational energy (Hartree): 0.160068
Internal energy at 0 K (Hartree): -385.803189
Internal energy at 298.15 K (Hartree): -385.795888
Enthalpy at 298.15 K (Hartree): -385.794944
Free energy at 298.15 K (Hartree): -385.835253
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1858.495915336
Atomization energy at 298.15 K (kcal/mol): -1870.8019943351
Atomization enthalpy at 298.15 K (kcal/mol): -1881.470902353
Atomization free energy at 298.15 K (kcal/mol): -1729.3614657351