Molecule SMILES: OCCC(OC=O)C=O
Rotational constants A, B, C (GHz): 2.36212, 0.9134, 0.68897
Dipole moment mu (Debye): 3.8853
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1561.911
Zero-point vibrational energy (Hartree): 0.132133
Internal energy at 0 K (Hartree): -496.116025
Internal energy at 298.15 K (Hartree): -496.105954
Enthalpy at 298.15 K (Hartree): -496.105009
Free energy at 298.15 K (Hartree): -496.152278
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1645.1183824851
Atomization energy at 298.15 K (kcal/mol): -1653.907273539
Atomization enthalpy at 298.15 K (kcal/mol): -1663.389562038
Atomization free energy at 298.15 K (kcal/mol): -1531.2154588411