Molecule SMILES: CC1C2OC3C(C)C3C12
Rotational constants A, B, C (GHz): 2.3611, 1.73613, 1.36051
Dipole moment mu (Debye): 1.258
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1060.8244
Zero-point vibrational energy (Hartree): 0.183126
Internal energy at 0 K (Hartree): -387.040027
Internal energy at 298.15 K (Hartree): -387.031471
Enthalpy at 298.15 K (Hartree): -387.030527
Free energy at 298.15 K (Hartree): -387.073448
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -2006.7712719641
Atomization energy at 298.15 K (kcal/mol): -2020.066932656
Atomization enthalpy at 298.15 K (kcal/mol): -2031.921832684
Atomization free energy at 298.15 K (kcal/mol): -1865.117390304