Molecule SMILES: CC1OC1CC1CC1O
Rotational constants A, B, C (GHz): 2.93584, 1.13777, 1.04403
Dipole moment mu (Debye): 3.1204
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1266.4044
Zero-point vibrational energy (Hartree): 0.181761
Internal energy at 0 K (Hartree): -424.189298
Internal energy at 298.15 K (Hartree): -424.180071
Enthalpy at 298.15 K (Hartree): -424.179127
Free energy at 298.15 K (Hartree): -424.223495
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1963.7643151401
Atomization energy at 298.15 K (kcal/mol): -1976.638289784
Atomization enthalpy at 298.15 K (kcal/mol): -1988.493189812
Atomization free energy at 298.15 K (kcal/mol): -1822.341356792