Molecule SMILES: CC12COC1C1(CC1)C2
Rotational constants A, B, C (GHz): 2.92312, 1.42696, 1.17256
Dipole moment mu (Debye): 1.7644
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1145.1422
Zero-point vibrational energy (Hartree): 0.182213
Internal energy at 0 K (Hartree): -387.046174
Internal energy at 298.15 K (Hartree): -387.037725
Enthalpy at 298.15 K (Hartree): -387.036781
Free energy at 298.15 K (Hartree): -387.07921
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -2010.6285697871
Atomization energy at 298.15 K (kcal/mol): -2023.9913739421
Atomization enthalpy at 298.15 K (kcal/mol): -2035.84627397
Atomization free energy at 298.15 K (kcal/mol): -1868.733097162