Molecule SMILES: CCOC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.06838, 1.11585, 0.91554
Dipole moment mu (Debye): 2.5582
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1298.2814
Zero-point vibrational energy (Hartree): 0.133197
Internal energy at 0 K (Hartree): -458.917051
Internal energy at 298.15 K (Hartree): -458.908236
Enthalpy at 298.15 K (Hartree): -458.907292
Free energy at 298.15 K (Hartree): -458.951626
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1656.9362594821
Atomization energy at 298.15 K (kcal/mol): -1666.513929349
Atomization enthalpy at 298.15 K (kcal/mol): -1675.996845357
Atomization free energy at 298.15 K (kcal/mol): -1542.236399408