Molecule SMILES: COC1(C)C2CC1O2
Rotational constants A, B, C (GHz): 3.60406, 1.92817, 1.54855
Dipole moment mu (Debye): 1.773
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 878.4875
Zero-point vibrational energy (Hartree): 0.152031
Internal energy at 0 K (Hartree): -384.857723
Internal energy at 298.15 K (Hartree): -384.849833
Enthalpy at 298.15 K (Hartree): -384.848889
Free energy at 298.15 K (Hartree): -384.889858
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1659.8886893271
Atomization energy at 298.15 K (kcal/mol): -1670.9353577631
Atomization enthalpy at 298.15 K (kcal/mol): -1681.011897285
Atomization free energy at 298.15 K (kcal/mol): -1539.6698875981