Molecule SMILES: COC12C3CC1OCC23
Rotational constants A, B, C (GHz): 2.73059, 1.60197, 1.41635
Dipole moment mu (Debye): 0.9983
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1014.1816
Zero-point vibrational energy (Hartree): 0.160117
Internal energy at 0 K (Hartree): -422.979938
Internal energy at 298.15 K (Hartree): -422.972166
Enthalpy at 298.15 K (Hartree): -422.971222
Free energy at 298.15 K (Hartree): -423.012289
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1832.7316508141
Atomization energy at 298.15 K (kcal/mol): -1844.7415455651
Atomization enthalpy at 298.15 K (kcal/mol): -1855.410453583
Atomization free energy at 298.15 K (kcal/mol): -1703.5212726241