Molecule SMILES: CC1C2CC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.42212, 1.74492, 1.44886
Dipole moment mu (Debye): 1.7681
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1030.2041
Zero-point vibrational energy (Hartree): 0.183126
Internal energy at 0 K (Hartree): -387.050029
Internal energy at 298.15 K (Hartree): -387.042093
Enthalpy at 298.15 K (Hartree): -387.041149
Free energy at 298.15 K (Hartree): -387.081741
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -2013.0476169821
Atomization energy at 298.15 K (kcal/mol): -2026.7323332541
Atomization enthalpy at 298.15 K (kcal/mol): -2038.587233282
Atomization free energy at 298.15 K (kcal/mol): -1870.3213224411