Molecule SMILES: CCCC(CO)C(C)=O
Rotational constants A, B, C (GHz): 2.25866, 0.94333, 0.78136
Dipole moment mu (Debye): 2.3066
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1604.5098
Zero-point vibrational energy (Hartree): 0.202418
Internal energy at 0 K (Hartree): -425.452372
Internal energy at 298.15 K (Hartree): -425.440821
Enthalpy at 298.15 K (Hartree): -425.439877
Free energy at 298.15 K (Hartree): -425.489897
Heat capacity at 298.15 K (cal/mol K): 40.399
Atomization energy at 0 K (kcal/mol): -2128.5029978921
Atomization energy at 298.15 K (kcal/mol): -2141.6957471081
Atomization enthalpy at 298.15 K (kcal/mol): -2154.7366391461
Atomization free energy at 298.15 K (kcal/mol): -1975.797427724