Molecule SMILES: CCC(COC)C1CO1
Rotational constants A, B, C (GHz): 2.12729, 1.09195, 0.79994
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1537.1725
Zero-point vibrational energy (Hartree): 0.203634
Internal energy at 0 K (Hartree): -425.393633
Internal energy at 298.15 K (Hartree): -425.382901
Enthalpy at 298.15 K (Hartree): -425.381957
Free energy at 298.15 K (Hartree): -425.430315
Heat capacity at 298.15 K (cal/mol K): 37.896
Atomization energy at 0 K (kcal/mol): -2091.6437467411
Atomization energy at 298.15 K (kcal/mol): -2105.350425828
Atomization enthalpy at 298.15 K (kcal/mol): -2118.391317866
Atomization free energy at 298.15 K (kcal/mol): -1938.409186486