Molecule SMILES: COCC12OC3C1OC23
Rotational constants A, B, C (GHz): 3.93714, 1.09121, 0.99056
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1230.6979
Zero-point vibrational energy (Hartree): 0.133194
Internal energy at 0 K (Hartree): -458.823991
Internal energy at 298.15 K (Hartree): -458.815876
Enthalpy at 298.15 K (Hartree): -458.814932
Free energy at 298.15 K (Hartree): -458.857477
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1598.5402719421
Atomization energy at 298.15 K (kcal/mol): -1608.557198109
Atomization enthalpy at 298.15 K (kcal/mol): -1618.0401141171
Atomization free energy at 298.15 K (kcal/mol): -1483.1570545671