Molecule SMILES: CCCC(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.5639, 0.74027, 0.64894
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1750.7815
Zero-point vibrational energy (Hartree): 0.179036
Internal energy at 0 K (Hartree): -461.374064
Internal energy at 298.15 K (Hartree): -461.363274
Enthalpy at 298.15 K (Hartree): -461.362329
Free energy at 298.15 K (Hartree): -461.410584
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -1943.0307902711
Atomization energy at 298.15 K (kcal/mol): -1954.923340839
Atomization enthalpy at 298.15 K (kcal/mol): -1966.777613358
Atomization free energy at 298.15 K (kcal/mol): -1802.809511658