Molecule SMILES: COC1OCCOC1=O
Rotational constants A, B, C (GHz): 2.21267, 1.65074, 1.20016
Dipole moment mu (Debye): 4.2495
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1079.1091
Zero-point vibrational energy (Hartree): 0.135888
Internal energy at 0 K (Hartree): -496.116185
Internal energy at 298.15 K (Hartree): -496.107626
Enthalpy at 298.15 K (Hartree): -496.106682
Free energy at 298.15 K (Hartree): -496.14989
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1645.2187839251
Atomization energy at 298.15 K (kcal/mol): -1654.9564685871
Atomization enthalpy at 298.15 K (kcal/mol): -1664.439384595
Atomization free energy at 298.15 K (kcal/mol): -1529.7169673491