Molecule SMILES: COC1COCC2OC12
Rotational constants A, B, C (GHz): 3.09323, 1.30656, 1.01677
Dipole moment mu (Debye): 1.6767
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1194.4329
Zero-point vibrational energy (Hartree): 0.159493
Internal energy at 0 K (Hartree): -460.127328
Internal energy at 298.15 K (Hartree): -460.118922
Enthalpy at 298.15 K (Hartree): -460.117978
Free energy at 298.15 K (Hartree): -460.16074
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1788.5443495611
Atomization energy at 298.15 K (kcal/mol): -1800.155776097
Atomization enthalpy at 298.15 K (kcal/mol): -1810.8246841151
Atomization free energy at 298.15 K (kcal/mol): -1659.743734748