Molecule SMILES: C1CC1C1OC1C1CC1
Rotational constants A, B, C (GHz): 3.61719, 0.96132, 0.88757
Dipole moment mu (Debye): 1.765
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1412.0606
Zero-point vibrational energy (Hartree): 0.182371
Internal energy at 0 K (Hartree): -387.041106
Internal energy at 298.15 K (Hartree): -387.032303
Enthalpy at 298.15 K (Hartree): -387.031359
Free energy at 298.15 K (Hartree): -387.075412
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -2007.4483541751
Atomization energy at 298.15 K (kcal/mol): -2020.5890201441
Atomization enthalpy at 298.15 K (kcal/mol): -2032.443920172
Atomization free energy at 298.15 K (kcal/mol): -1866.34981798