Molecule SMILES: OC12COC1CCCC2
Rotational constants A, B, C (GHz): 2.28466, 1.68902, 1.31903
Dipole moment mu (Debye): 2.1616
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1071.8537
Zero-point vibrational energy (Hartree): 0.184287
Internal energy at 0 K (Hartree): -424.226491
Internal energy at 298.15 K (Hartree): -424.218337
Enthalpy at 298.15 K (Hartree): -424.217393
Free energy at 298.15 K (Hartree): -424.258837
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1987.1032573771
Atomization energy at 298.15 K (kcal/mol): -2000.650549178
Atomization enthalpy at 298.15 K (kcal/mol): -2012.505449206
Atomization free energy at 298.15 K (kcal/mol): -1844.51877987