Molecule SMILES: CC12CC1C1(C)OC21C
Rotational constants A, B, C (GHz): 2.34992, 1.64723, 1.2848
Dipole moment mu (Debye): 1.9317
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1114.986
Zero-point vibrational energy (Hartree): 0.179603
Internal energy at 0 K (Hartree): -387.03807
Internal energy at 298.15 K (Hartree): -387.028733
Enthalpy at 298.15 K (Hartree): -387.027789
Free energy at 298.15 K (Hartree): -387.071247
Heat capacity at 298.15 K (cal/mol K): 36.295
Atomization energy at 0 K (kcal/mol): -2005.5432368511
Atomization energy at 298.15 K (kcal/mol): -2018.3488130141
Atomization enthalpy at 298.15 K (kcal/mol): -2030.203713042
Atomization free energy at 298.15 K (kcal/mol): -1863.7362429951