Molecule SMILES: OCC1OCC=CC1=O
Rotational constants A, B, C (GHz): 2.49948, 1.48179, 0.9625
Dipole moment mu (Debye): 4.3442
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1175.7231
Zero-point vibrational energy (Hartree): 0.135979
Internal energy at 0 K (Hartree): -458.97765
Internal energy at 298.15 K (Hartree): -458.969353
Enthalpy at 298.15 K (Hartree): -458.968408
Free energy at 298.15 K (Hartree): -459.010919
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1694.9626773731
Atomization energy at 298.15 K (kcal/mol): -1704.8653969021
Atomization enthalpy at 298.15 K (kcal/mol): -1714.347685401
Atomization free energy at 298.15 K (kcal/mol): -1579.443290545