Molecule SMILES: CCC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.29174, 1.36759, 1.20495
Dipole moment mu (Debye): 1.8552
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1122.3362
Zero-point vibrational energy (Hartree): 0.183801
Internal energy at 0 K (Hartree): -387.049736
Internal energy at 298.15 K (Hartree): -387.041994
Enthalpy at 298.15 K (Hartree): -387.04105
Free energy at 298.15 K (Hartree): -387.081808
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -2012.8637568451
Atomization energy at 298.15 K (kcal/mol): -2026.6702098631
Atomization enthalpy at 298.15 K (kcal/mol): -2038.525109891
Atomization free energy at 298.15 K (kcal/mol): -1870.3633655441