Molecule SMILES: CCC(C)C(CO)OC
Rotational constants A, B, C (GHz): 2.42051, 0.90881, 0.79087
Dipole moment mu (Debye): 1.3805
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1626.3905
Zero-point vibrational energy (Hartree): 0.225636
Internal energy at 0 K (Hartree): -426.617286
Internal energy at 298.15 K (Hartree): -426.605235
Enthalpy at 298.15 K (Hartree): -426.604291
Free energy at 298.15 K (Hartree): -426.655055
Heat capacity at 298.15 K (cal/mol K): 42.522
Atomization energy at 0 K (kcal/mol): -2231.645397204
Atomization energy at 298.15 K (kcal/mol): -2246.3014974081
Atomization enthalpy at 298.15 K (kcal/mol): -2260.528381456
Atomization free energy at 298.15 K (kcal/mol): -2065.7219774601