Molecule SMILES: COC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 4.68261, 1.08597, 1.0591
Dipole moment mu (Debye): 1.4043
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1203.8585
Zero-point vibrational energy (Hartree): 0.159972
Internal energy at 0 K (Hartree): -422.958743
Internal energy at 298.15 K (Hartree): -422.951195
Enthalpy at 298.15 K (Hartree): -422.950251
Free energy at 298.15 K (Hartree): -422.99088
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1819.4315975591
Atomization energy at 298.15 K (kcal/mol): -1831.5820543261
Atomization enthalpy at 298.15 K (kcal/mol): -1842.250962344
Atomization free energy at 298.15 K (kcal/mol): -1690.086932443