Molecule SMILES: CC12OC3(C)CC1C23C
Rotational constants A, B, C (GHz): 2.30656, 1.64171, 1.425
Dipole moment mu (Debye): 1.68
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1084.2712
Zero-point vibrational energy (Hartree): 0.18041
Internal energy at 0 K (Hartree): -387.050925
Internal energy at 298.15 K (Hartree): -387.041767
Enthalpy at 298.15 K (Hartree): -387.040823
Free energy at 298.15 K (Hartree): -387.083994
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -2013.6098650461
Atomization energy at 298.15 K (kcal/mol): -2026.52776532
Atomization enthalpy at 298.15 K (kcal/mol): -2038.382665348
Atomization free energy at 298.15 K (kcal/mol): -1871.735100218