Molecule SMILES: CC1CC2C3COC1C23
Rotational constants A, B, C (GHz): 2.74581, 1.78986, 1.44358
Dipole moment mu (Debye): 1.5871
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 999.834
Zero-point vibrational energy (Hartree): 0.185781
Internal energy at 0 K (Hartree): -387.09952
Internal energy at 298.15 K (Hartree): -387.09215
Enthalpy at 298.15 K (Hartree): -387.091206
Free energy at 298.15 K (Hartree): -387.13111
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -2044.103664901
Atomization energy at 298.15 K (kcal/mol): -2058.1435512671
Atomization enthalpy at 298.15 K (kcal/mol): -2069.998451295
Atomization free energy at 298.15 K (kcal/mol): -1901.3008142621