Molecule SMILES: CC(OCCCO)C=O
Rotational constants A, B, C (GHz): 5.39753, 0.51174, 0.48117
Dipole moment mu (Debye): 3.8108
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 2225.2808
Zero-point vibrational energy (Hartree): 0.178126
Internal energy at 0 K (Hartree): -461.356245
Internal energy at 298.15 K (Hartree): -461.344891
Enthalpy at 298.15 K (Hartree): -461.343947
Free energy at 298.15 K (Hartree): -461.394661
Heat capacity at 298.15 K (cal/mol K): 38.206
Atomization energy at 0 K (kcal/mol): -1931.8492074001
Atomization energy at 298.15 K (kcal/mol): -1943.3878428921
Atomization enthalpy at 298.15 K (kcal/mol): -1955.2427429201
Atomization free energy at 298.15 K (kcal/mol): -1792.817685851