Molecule SMILES: C(CC(=O)C=O)CO
Rotational constants A, B, C (GHz): 7.94241, 0.72405, 0.67177
Dipole moment mu (Debye): 5.0972
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1565.9473
Zero-point vibrational energy (Hartree): 0.126606
Internal energy at 0 K (Hartree): -420.881675
Internal energy at 298.15 K (Hartree): -420.872235
Enthalpy at 298.15 K (Hartree): -420.871291
Free energy at 298.15 K (Hartree): -420.91732
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1538.585552046
Atomization energy at 298.15 K (kcal/mol): -1546.8818485351
Atomization enthalpy at 298.15 K (kcal/mol): -1555.772396047
Atomization free energy at 298.15 K (kcal/mol): -1433.6842450071