Molecule SMILES: CC1(OCCO1)C2CC2
Rotational constants A, B, C (GHz): 2.54132, 1.48249, 1.28357
Dipole moment mu (Debye): 0.816
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1114.3498
Zero-point vibrational energy (Hartree): 0.182273
Internal energy at 0 K (Hartree): -424.221458
Internal energy at 298.15 K (Hartree): -424.212595
Enthalpy at 298.15 K (Hartree): -424.21165
Free energy at 298.15 K (Hartree): -424.255234
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1983.94500458
Atomization energy at 298.15 K (kcal/mol): -1997.0473925001
Atomization enthalpy at 298.15 K (kcal/mol): -2008.901665019
Atomization free energy at 298.15 K (kcal/mol): -1842.257864943