Molecule SMILES: OCC1C2COC2C1=O
Rotational constants A, B, C (GHz): 2.82656, 1.39946, 1.11342
Dipole moment mu (Debye): 3.584
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1099.2719
Zero-point vibrational energy (Hartree): 0.135803
Internal energy at 0 K (Hartree): -458.926224
Internal energy at 298.15 K (Hartree): -458.918128
Enthalpy at 298.15 K (Hartree): -458.917184
Free energy at 298.15 K (Hartree): -458.959421
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1662.6923995391
Atomization energy at 298.15 K (kcal/mol): -1672.721248377
Atomization enthalpy at 298.15 K (kcal/mol): -1682.204164385
Atomization free energy at 298.15 K (kcal/mol): -1547.1278320631