Molecule SMILES: CC(=O)CC(O)CC=O
Rotational constants A, B, C (GHz): 4.21313, 0.70318, 0.66457
Dipole moment mu (Debye): 2.698
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1684.8793
Zero-point vibrational energy (Hartree): 0.154619
Internal energy at 0 K (Hartree): -460.189701
Internal energy at 298.15 K (Hartree): -460.179035
Enthalpy at 298.15 K (Hartree): -460.178091
Free energy at 298.15 K (Hartree): -460.227036
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -1827.6839684181
Atomization energy at 298.15 K (kcal/mol): -1837.877224614
Atomization enthalpy at 298.15 K (kcal/mol): -1848.546132632
Atomization free energy at 298.15 K (kcal/mol): -1701.3450714121