Molecule SMILES: OCC12CC(C1)CC2O
Rotational constants A, B, C (GHz): 2.53756, 1.60094, 1.23413
Dipole moment mu (Debye): 3.1831
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1084.207
Zero-point vibrational energy (Hartree): 0.184373
Internal energy at 0 K (Hartree): -424.213899
Internal energy at 298.15 K (Hartree): -424.205658
Enthalpy at 298.15 K (Hartree): -424.204714
Free energy at 298.15 K (Hartree): -424.246271
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1979.2016640491
Atomization energy at 298.15 K (kcal/mol): -1992.6943625671
Atomization enthalpy at 298.15 K (kcal/mol): -2004.549262595
Atomization free energy at 298.15 K (kcal/mol): -1836.6335017761