Molecule SMILES: OC(COC=O)CC=O
Rotational constants A, B, C (GHz): 6.10982, 0.60797, 0.57627
Dipole moment mu (Debye): 1.7023
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1808.4469
Zero-point vibrational energy (Hartree): 0.132144
Internal energy at 0 K (Hartree): -496.121937
Internal energy at 298.15 K (Hartree): -496.1118
Enthalpy at 298.15 K (Hartree): -496.110856
Free energy at 298.15 K (Hartree): -496.159264
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -1648.8282156931
Atomization energy at 298.15 K (kcal/mol): -1657.575691153
Atomization enthalpy at 298.15 K (kcal/mol): -1667.058607161
Atomization free energy at 298.15 K (kcal/mol): -1535.5992367151