Molecule SMILES: CCOCC1OC1C=O
Rotational constants A, B, C (GHz): 4.67301, 0.62441, 0.57741
Dipole moment mu (Debye): 2.6356
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1912.5323
Zero-point vibrational energy (Hartree): 0.155473
Internal energy at 0 K (Hartree): -460.136301
Internal energy at 298.15 K (Hartree): -460.126217
Enthalpy at 298.15 K (Hartree): -460.125273
Free energy at 298.15 K (Hartree): -460.172967
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -1794.1749878181
Atomization energy at 298.15 K (kcal/mol): -1804.733454252
Atomization enthalpy at 298.15 K (kcal/mol): -1815.40236227
Atomization free energy at 298.15 K (kcal/mol): -1667.416287291