Molecule SMILES: C1CC1C12C3CC1OC23
Rotational constants A, B, C (GHz): 3.74787, 1.26617, 1.20846
Dipole moment mu (Debye): 1.9281
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1109.245
Zero-point vibrational energy (Hartree): 0.160329
Internal energy at 0 K (Hartree): -385.80504
Internal energy at 298.15 K (Hartree): -385.797711
Enthalpy at 298.15 K (Hartree): -385.796767
Free energy at 298.15 K (Hartree): -385.837136
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1859.6574344951
Atomization energy at 298.15 K (kcal/mol): -1871.9459432421
Atomization enthalpy at 298.15 K (kcal/mol): -1882.61485126
Atomization free energy at 298.15 K (kcal/mol): -1730.5430651821