Molecule SMILES: CCOCC1OCC1=O
Rotational constants A, B, C (GHz): 4.32304, 0.71157, 0.64003
Dipole moment mu (Debye): 1.1078
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1756.8458
Zero-point vibrational energy (Hartree): 0.156143
Internal energy at 0 K (Hartree): -460.145951
Internal energy at 298.15 K (Hartree): -460.136182
Enthalpy at 298.15 K (Hartree): -460.135238
Free energy at 298.15 K (Hartree): -460.182129
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1800.2304496681
Atomization energy at 298.15 K (kcal/mol): -1810.9865814371
Atomization enthalpy at 298.15 K (kcal/mol): -1821.6554894551
Atomization free energy at 298.15 K (kcal/mol): -1673.165524749