Molecule SMILES: CCC12OC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.4536, 1.49656, 1.16271
Dipole moment mu (Debye): 1.7441
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1175.4115
Zero-point vibrational energy (Hartree): 0.181138
Internal energy at 0 K (Hartree): -387.051308
Internal energy at 298.15 K (Hartree): -387.042307
Enthalpy at 298.15 K (Hartree): -387.041362
Free energy at 298.15 K (Hartree): -387.084806
Heat capacity at 298.15 K (cal/mol K): 34.68
Atomization energy at 0 K (kcal/mol): -2013.8502009931
Atomization energy at 298.15 K (kcal/mol): -2026.86662018
Atomization enthalpy at 298.15 K (kcal/mol): -2038.720892699
Atomization free energy at 298.15 K (kcal/mol): -1872.244637526