Molecule SMILES: CCC(C)C1COC1=O
Rotational constants A, B, C (GHz): 2.99081, 1.00426, 0.80307
Dipole moment mu (Debye): 4.0451
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1461.5159
Zero-point vibrational energy (Hartree): 0.181691
Internal energy at 0 K (Hartree): -424.263545
Internal energy at 298.15 K (Hartree): -424.253857
Enthalpy at 298.15 K (Hartree): -424.252912
Free energy at 298.15 K (Hartree): -424.298521
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -2010.3549758631
Atomization energy at 298.15 K (kcal/mol): -2022.9396688581
Atomization enthalpy at 298.15 K (kcal/mol): -2034.793941377
Atomization free energy at 298.15 K (kcal/mol): -1869.4208470261