Molecule SMILES: C(C=O)OCC=O
Rotational constants A, B, C (GHz): 19.97251, 0.87279, 0.84511
Dipole moment mu (Debye): 0.4809
Isotropic polarizability alpha (Bohr^3): 52.1
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1227.0498
Zero-point vibrational energy (Hartree): 0.097123
Internal energy at 0 K (Hartree): -381.584942
Internal energy at 298.15 K (Hartree): -381.576709
Enthalpy at 298.15 K (Hartree): -381.575764
Free energy at 298.15 K (Hartree): -381.619217
Heat capacity at 298.15 K (cal/mol K): 25.501
Atomization energy at 0 K (kcal/mol): -1256.5735948111
Atomization energy at 298.15 K (kcal/mol): -1262.961008922
Atomization enthalpy at 298.15 K (kcal/mol): -1270.072568419
Atomization free energy at 298.15 K (kcal/mol): -1173.310680619