Molecule SMILES: CC1COC2COC1C2
Rotational constants A, B, C (GHz): 2.61598, 1.70325, 1.47678
Dipole moment mu (Debye): 0.7758
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1008.0901
Zero-point vibrational energy (Hartree): 0.185712
Internal energy at 0 K (Hartree): -424.238173
Internal energy at 298.15 K (Hartree): -424.230605
Enthalpy at 298.15 K (Hartree): -424.229661
Free energy at 298.15 K (Hartree): -424.269798
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1994.4338175151
Atomization energy at 298.15 K (kcal/mol): -2008.3488295901
Atomization enthalpy at 298.15 K (kcal/mol): -2020.2037296181
Atomization free energy at 298.15 K (kcal/mol): -1851.396906019