Molecule SMILES: OC1COC(=O)C=C1
Rotational constants A, B, C (GHz): 5.08077, 1.54425, 1.22916
Dipole moment mu (Debye): 4.8041
Isotropic polarizability alpha (Bohr^3): 60.17
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 916.767
Zero-point vibrational energy (Hartree): 0.107684
Internal energy at 0 K (Hartree): -419.70941
Internal energy at 298.15 K (Hartree): -419.7023
Enthalpy at 298.15 K (Hartree): -419.701356
Free energy at 298.15 K (Hartree): -419.740849
Heat capacity at 298.15 K (cal/mol K): 26.129
Atomization energy at 0 K (kcal/mol): -1430.8303340751
Atomization energy at 298.15 K (kcal/mol): -1438.811621046
Atomization enthalpy at 298.15 K (kcal/mol): -1446.516176548
Atomization free energy at 298.15 K (kcal/mol): -1336.6606859541