Molecule SMILES: C1OC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 4.17688, 2.18853, 2.03183
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 748.6607
Zero-point vibrational energy (Hartree): 0.15776
Internal energy at 0 K (Hartree): -347.770054
Internal energy at 298.15 K (Hartree): -347.764404
Enthalpy at 298.15 K (Hartree): -347.76346
Free energy at 298.15 K (Hartree): -347.799459
Heat capacity at 298.15 K (cal/mol K): 24.188
Atomization energy at 0 K (kcal/mol): -1741.5514555691
Atomization energy at 298.15 K (kcal/mol): -1754.004371674
Atomization enthalpy at 298.15 K (kcal/mol): -1764.080911196
Atomization free energy at 298.15 K (kcal/mol): -1619.875577942