Molecule SMILES: CC1OCC11COC1C
Rotational constants A, B, C (GHz): 2.43575, 1.27332, 1.26231
Dipole moment mu (Debye): 0.3486
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1173.5169
Zero-point vibrational energy (Hartree): 0.181246
Internal energy at 0 K (Hartree): -424.193451
Internal energy at 298.15 K (Hartree): -424.18424
Enthalpy at 298.15 K (Hartree): -424.183296
Free energy at 298.15 K (Hartree): -424.227831
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -1966.3703600171
Atomization energy at 298.15 K (kcal/mol): -1979.2543748051
Atomization enthalpy at 298.15 K (kcal/mol): -1991.109274833
Atomization free energy at 298.15 K (kcal/mol): -1825.062235816