Molecule SMILES: CC1OCC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.85493, 1.58585, 1.26591
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1077.3147
Zero-point vibrational energy (Hartree): 0.184332
Internal energy at 0 K (Hartree): -424.220918
Internal energy at 298.15 K (Hartree): -424.213141
Enthalpy at 298.15 K (Hartree): -424.212197
Free energy at 298.15 K (Hartree): -424.252668
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1983.6061497201
Atomization energy at 298.15 K (kcal/mol): -1997.3900124141
Atomization enthalpy at 298.15 K (kcal/mol): -2009.244912442
Atomization free energy at 298.15 K (kcal/mol): -1840.6476768491