Molecule SMILES: CC12CC3(C1)CCOC23
Rotational constants A, B, C (GHz): 3.3082, 1.49347, 1.26785
Dipole moment mu (Debye): 1.3405
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1079.9478
Zero-point vibrational energy (Hartree): 0.184026
Internal energy at 0 K (Hartree): -387.03124
Internal energy at 298.15 K (Hartree): -387.023455
Enthalpy at 298.15 K (Hartree): -387.02251
Free energy at 298.15 K (Hartree): -387.063194
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -2001.2573503811
Atomization energy at 298.15 K (kcal/mol): -2015.0368205121
Atomization enthalpy at 298.15 K (kcal/mol): -2026.891093031
Atomization free energy at 298.15 K (kcal/mol): -1858.6829130181