Molecule SMILES: CCC(CCCO)OC
Rotational constants A, B, C (GHz): 3.07342, 0.66166, 0.56949
Dipole moment mu (Debye): 1.28
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 2019.633
Zero-point vibrational energy (Hartree): 0.225724
Internal energy at 0 K (Hartree): -426.617918
Internal energy at 298.15 K (Hartree): -426.605738
Enthalpy at 298.15 K (Hartree): -426.604793
Free energy at 298.15 K (Hartree): -426.656931
Heat capacity at 298.15 K (cal/mol K): 41.963
Atomization energy at 0 K (kcal/mol): -2232.041982892
Atomization energy at 298.15 K (kcal/mol): -2246.6171344351
Atomization enthalpy at 298.15 K (kcal/mol): -2260.843390974
Atomization free energy at 298.15 K (kcal/mol): -2066.8991843441