Molecule SMILES: OCC(O)C1C2COC12
Rotational constants A, B, C (GHz): 3.80767, 1.04586, 0.96545
Dipole moment mu (Debye): 3.5583
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1258.8574
Zero-point vibrational energy (Hartree): 0.159695
Internal energy at 0 K (Hartree): -460.101573
Internal energy at 298.15 K (Hartree): -460.09326
Enthalpy at 298.15 K (Hartree): -460.092316
Free energy at 298.15 K (Hartree): -460.13477
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1772.3828552661
Atomization energy at 298.15 K (kcal/mol): -1784.052640139
Atomization enthalpy at 298.15 K (kcal/mol): -1794.721548157
Atomization free energy at 298.15 K (kcal/mol): -1643.447326018