Molecule SMILES: CC1OC1C1CC1
Rotational constants A, B, C (GHz): 5.69199, 1.66818, 1.47104
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 878.4089
Zero-point vibrational energy (Hartree): 0.147714
Internal energy at 0 K (Hartree): -309.687698
Internal energy at 298.15 K (Hartree): -309.680332
Enthalpy at 298.15 K (Hartree): -309.679388
Free energy at 298.15 K (Hartree): -309.719362
Heat capacity at 298.15 K (cal/mol K): 27.006
Atomization energy at 0 K (kcal/mol): -1593.720375313
Atomization energy at 298.15 K (kcal/mol): -1604.207305721
Atomization enthalpy at 298.15 K (kcal/mol): -1613.691476747
Atomization free energy at 298.15 K (kcal/mol): -1482.589158922