Molecule SMILES: CC12OC1(C)C1CC2C1
Rotational constants A, B, C (GHz): 2.36965, 1.87431, 1.51799
Dipole moment mu (Debye): 1.8045
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1007.1767
Zero-point vibrational energy (Hartree): 0.182902
Internal energy at 0 K (Hartree): -387.063032
Internal energy at 298.15 K (Hartree): -387.055002
Enthalpy at 298.15 K (Hartree): -387.054057
Free energy at 298.15 K (Hartree): -387.09485
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -2021.2071165091
Atomization energy at 298.15 K (kcal/mol): -2034.832846935
Atomization enthalpy at 298.15 K (kcal/mol): -2046.687119454
Atomization free energy at 298.15 K (kcal/mol): -1878.547337922