Molecule SMILES: CC1(CC1)C1C2COC12
Rotational constants A, B, C (GHz): 2.99324, 1.34576, 1.23949
Dipole moment mu (Debye): 1.5343
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1125.7089
Zero-point vibrational energy (Hartree): 0.182523
Internal energy at 0 K (Hartree): -387.027086
Internal energy at 298.15 K (Hartree): -387.018734
Enthalpy at 298.15 K (Hartree): -387.017789
Free energy at 298.15 K (Hartree): -387.059857
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1998.6506779951
Atomization energy at 298.15 K (kcal/mol): -2012.0743505231
Atomization enthalpy at 298.15 K (kcal/mol): -2023.928623042
Atomization free energy at 298.15 K (kcal/mol): -1856.5889154851