Molecule SMILES: OCC12CC(C1)CCO2
Rotational constants A, B, C (GHz): 3.00395, 1.41368, 1.20166
Dipole moment mu (Debye): 2.4126
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1112.3012
Zero-point vibrational energy (Hartree): 0.184727
Internal energy at 0 K (Hartree): -424.213868
Internal energy at 298.15 K (Hartree): -424.205887
Enthalpy at 298.15 K (Hartree): -424.204943
Free energy at 298.15 K (Hartree): -424.246078
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1979.1822112701
Atomization energy at 298.15 K (kcal/mol): -1992.8380621281
Atomization enthalpy at 298.15 K (kcal/mol): -2004.692962156
Atomization free energy at 298.15 K (kcal/mol): -1836.5123925391