Molecule SMILES: CC12CC(C1)OC1CC21
Rotational constants A, B, C (GHz): 2.53937, 1.91147, 1.41993
Dipole moment mu (Debye): 1.4327
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1001.1525
Zero-point vibrational energy (Hartree): 0.18428
Internal energy at 0 K (Hartree): -387.064441
Internal energy at 298.15 K (Hartree): -387.057003
Enthalpy at 298.15 K (Hartree): -387.056058
Free energy at 298.15 K (Hartree): -387.095589
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -2022.09127669
Atomization energy at 298.15 K (kcal/mol): -2036.0884924441
Atomization enthalpy at 298.15 K (kcal/mol): -2047.942764963
Atomization free energy at 298.15 K (kcal/mol): -1879.0110670731