Molecule SMILES: CCC(=O)OCC=O
Rotational constants A, B, C (GHz): 7.03765, 0.84172, 0.80277
Dipole moment mu (Debye): 2.8593
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1404.8554
Zero-point vibrational energy (Hartree): 0.126811
Internal energy at 0 K (Hartree): -420.921812
Internal energy at 298.15 K (Hartree): -420.912499
Enthalpy at 298.15 K (Hartree): -420.911555
Free energy at 298.15 K (Hartree): -420.958526
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1563.7718807791
Atomization energy at 298.15 K (kcal/mol): -1572.1478709111
Atomization enthalpy at 298.15 K (kcal/mol): -1581.0384184231
Atomization free energy at 298.15 K (kcal/mol): -1459.541380861