Molecule SMILES: CC(C)C(C)COC=O
Rotational constants A, B, C (GHz): 3.72649, 0.70508, 0.62165
Dipole moment mu (Debye): 4.1903
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1826.5113
Zero-point vibrational energy (Hartree): 0.202827
Internal energy at 0 K (Hartree): -425.459419
Internal energy at 298.15 K (Hartree): -425.448232
Enthalpy at 298.15 K (Hartree): -425.447288
Free energy at 298.15 K (Hartree): -425.49708
Heat capacity at 298.15 K (cal/mol K): 39.444
Atomization energy at 0 K (kcal/mol): -2132.9250538151
Atomization energy at 298.15 K (kcal/mol): -2146.3462163071
Atomization enthalpy at 298.15 K (kcal/mol): -2159.3871083451
Atomization free energy at 298.15 K (kcal/mol): -1980.3048248711