Molecule SMILES: O=C1C2OC3COC1C23
Rotational constants A, B, C (GHz): 2.86192, 1.94419, 1.49958
Dipole moment mu (Debye): 3.9383
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 873.333
Zero-point vibrational energy (Hartree): 0.1137
Internal energy at 0 K (Hartree): -457.732601
Internal energy at 298.15 K (Hartree): -457.725987
Enthalpy at 298.15 K (Hartree): -457.725043
Free energy at 298.15 K (Hartree): -457.764036
Heat capacity at 298.15 K (cal/mol K): 25.302
Atomization energy at 0 K (kcal/mol): -1541.5348443461
Atomization energy at 298.15 K (kcal/mol): -1550.716556034
Atomization enthalpy at 298.15 K (kcal/mol): -1559.013480032
Atomization free energy at 298.15 K (kcal/mol): -1438.235567784