Molecule SMILES: COC1COCCC1C
Rotational constants A, B, C (GHz): 1.94816, 1.62817, 1.06186
Dipole moment mu (Debye): 1.3812
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1248.9988
Zero-point vibrational energy (Hartree): 0.206054
Internal energy at 0 K (Hartree): -425.428793
Internal energy at 298.15 K (Hartree): -425.419243
Enthalpy at 298.15 K (Hartree): -425.418299
Free energy at 298.15 K (Hartree): -425.4633
Heat capacity at 298.15 K (cal/mol K): 35.796
Atomization energy at 0 K (kcal/mol): -2113.706963181
Atomization energy at 298.15 K (kcal/mol): -2128.155357906
Atomization enthalpy at 298.15 K (kcal/mol): -2141.196249944
Atomization free energy at 298.15 K (kcal/mol): -1959.1075708511