Molecule SMILES: OCC(O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.44119, 1.04674, 0.94634
Dipole moment mu (Debye): 2.4721
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1310.3844
Zero-point vibrational energy (Hartree): 0.183105
Internal energy at 0 K (Hartree): -424.169024
Internal energy at 298.15 K (Hartree): -424.160296
Enthalpy at 298.15 K (Hartree): -424.159351
Free energy at 298.15 K (Hartree): -424.202677
Heat capacity at 298.15 K (cal/mol K): 33.954
Atomization energy at 0 K (kcal/mol): -1951.042197674
Atomization energy at 298.15 K (kcal/mol): -1964.229299309
Atomization enthalpy at 298.15 K (kcal/mol): -1976.083571828
Atomization free energy at 298.15 K (kcal/mol): -1809.27787443