Molecule SMILES: COCC(=O)CCCO
Rotational constants A, B, C (GHz): 6.90949, 0.49542, 0.469
Dipole moment mu (Debye): 4.7566
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 2314.8571
Zero-point vibrational energy (Hartree): 0.178279
Internal energy at 0 K (Hartree): -461.357303
Internal energy at 298.15 K (Hartree): -461.34582
Enthalpy at 298.15 K (Hartree): -461.344875
Free energy at 298.15 K (Hartree): -461.397617
Heat capacity at 298.15 K (cal/mol K): 38.056
Atomization energy at 0 K (kcal/mol): -1932.5131119221
Atomization energy at 298.15 K (kcal/mol): -1943.970798753
Atomization enthalpy at 298.15 K (kcal/mol): -1955.8250712721
Atomization free energy at 298.15 K (kcal/mol): -1794.672602455