Molecule SMILES: CCCOCCC1CO1
Rotational constants A, B, C (GHz): 7.92727, 0.4556, 0.4471
Dipole moment mu (Debye): 1.2192
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3438
Electronic spatial extent r2 (Bohr^2): 2501.2643
Zero-point vibrational energy (Hartree): 0.203489
Internal energy at 0 K (Hartree): -425.399949
Internal energy at 298.15 K (Hartree): -425.389115
Enthalpy at 298.15 K (Hartree): -425.388171
Free energy at 298.15 K (Hartree): -425.437669
Heat capacity at 298.15 K (cal/mol K): 37.413
Atomization energy at 0 K (kcal/mol): -2095.6070935851
Atomization energy at 298.15 K (kcal/mol): -2109.249766754
Atomization enthalpy at 298.15 K (kcal/mol): -2122.290658792
Atomization free energy at 298.15 K (kcal/mol): -1943.0238876721