Molecule SMILES: C1CC1C1OC2CC12
Rotational constants A, B, C (GHz): 4.69014, 1.57385, 1.501
Dipole moment mu (Debye): 1.5729
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 913.7387
Zero-point vibrational energy (Hartree): 0.154429
Internal energy at 0 K (Hartree): -347.741122
Internal energy at 298.15 K (Hartree): -347.734078
Enthalpy at 298.15 K (Hartree): -347.733134
Free energy at 298.15 K (Hartree): -347.772504
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1723.3963651811
Atomization energy at 298.15 K (kcal/mol): -1734.9745337401
Atomization enthalpy at 298.15 K (kcal/mol): -1745.051073262
Atomization free energy at 298.15 K (kcal/mol): -1602.9610728471