Molecule SMILES: CCOC12COC1C2O
Rotational constants A, B, C (GHz): 3.28254, 1.02221, 0.90921
Dipole moment mu (Debye): 1.4578
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1352.7544
Zero-point vibrational energy (Hartree): 0.157093
Internal energy at 0 K (Hartree): -460.096571
Internal energy at 298.15 K (Hartree): -460.087367
Enthalpy at 298.15 K (Hartree): -460.086423
Free energy at 298.15 K (Hartree): -460.131173
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -1769.2440552481
Atomization energy at 298.15 K (kcal/mol): -1780.354729602
Atomization enthalpy at 298.15 K (kcal/mol): -1791.0236376201
Atomization free energy at 298.15 K (kcal/mol): -1641.1901761451