Molecule SMILES: C1C2COCC3COC123
Rotational constants A, B, C (GHz): 2.46097, 1.94925, 1.33856
Dipole moment mu (Debye): 1.5608
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 989.9542
Zero-point vibrational energy (Hartree): 0.161429
Internal energy at 0 K (Hartree): -422.988238
Internal energy at 298.15 K (Hartree): -422.981072
Enthalpy at 298.15 K (Hartree): -422.980128
Free energy at 298.15 K (Hartree): -423.019625
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1837.9399755141
Atomization energy at 298.15 K (kcal/mol): -1850.330140719
Atomization enthalpy at 298.15 K (kcal/mol): -1860.999048737
Atomization free energy at 298.15 K (kcal/mol): -1708.124678648