Molecule SMILES: CCCC(C)COC=O
Rotational constants A, B, C (GHz): 5.66972, 0.53946, 0.51384
Dipole moment mu (Debye): 4.1534
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 2167.7289
Zero-point vibrational energy (Hartree): 0.203011
Internal energy at 0 K (Hartree): -425.461918
Internal energy at 298.15 K (Hartree): -425.450647
Enthalpy at 298.15 K (Hartree): -425.449703
Free energy at 298.15 K (Hartree): -425.500034
Heat capacity at 298.15 K (cal/mol K): 38.893
Atomization energy at 0 K (kcal/mol): -2134.4931988061
Atomization energy at 298.15 K (kcal/mol): -2147.8616505421
Atomization enthalpy at 298.15 K (kcal/mol): -2160.90254258
Atomization free energy at 298.15 K (kcal/mol): -1982.1584864571