Molecule SMILES: OC1C2OC2C=CC1=O
Rotational constants A, B, C (GHz): 2.56669, 1.87581, 1.23639
Dipole moment mu (Debye): 3.9478
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 968.3408
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -457.766363
Internal energy at 298.15 K (Hartree): -457.75916
Enthalpy at 298.15 K (Hartree): -457.758216
Free energy at 298.15 K (Hartree): -457.797995
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1562.7208032041
Atomization energy at 298.15 K (kcal/mol): -1571.5329120911
Atomization enthalpy at 298.15 K (kcal/mol): -1579.829836089
Atomization free energy at 298.15 K (kcal/mol): -1459.5451459151