Molecule SMILES: CC(O)C(=O)CCC=O
Rotational constants A, B, C (GHz): 4.11019, 0.65558, 0.59943
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1815.3048
Zero-point vibrational energy (Hartree): 0.154998
Internal energy at 0 K (Hartree): -460.192691
Internal energy at 298.15 K (Hartree): -460.182149
Enthalpy at 298.15 K (Hartree): -460.181205
Free energy at 298.15 K (Hartree): -460.230363
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1829.5602203281
Atomization energy at 298.15 K (kcal/mol): -1839.83128764
Atomization enthalpy at 298.15 K (kcal/mol): -1850.500195658
Atomization free energy at 298.15 K (kcal/mol): -1703.4327938551