Molecule SMILES: OCCCC(O)C=O
Rotational constants A, B, C (GHz): 6.59471, 0.73605, 0.69268
Dipole moment mu (Debye): 2.9785
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1566.3752
Zero-point vibrational energy (Hartree): 0.151015
Internal energy at 0 K (Hartree): -422.078619
Internal energy at 298.15 K (Hartree): -422.069064
Enthalpy at 298.15 K (Hartree): -422.06812
Free energy at 298.15 K (Hartree): -422.113786
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1661.8270646281
Atomization energy at 298.15 K (kcal/mol): -1671.82830307
Atomization enthalpy at 298.15 K (kcal/mol): -1681.904842592
Atomization free energy at 298.15 K (kcal/mol): -1543.2548465151