Molecule SMILES: CC1OC2C3CC3(C)C12
Rotational constants A, B, C (GHz): 2.63787, 1.68257, 1.22655
Dipole moment mu (Debye): 1.6891
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1089.5295
Zero-point vibrational energy (Hartree): 0.18263
Internal energy at 0 K (Hartree): -387.050161
Internal energy at 298.15 K (Hartree): -387.041837
Enthalpy at 298.15 K (Hartree): -387.040893
Free energy at 298.15 K (Hartree): -387.082656
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -2013.1304481701
Atomization energy at 298.15 K (kcal/mol): -2026.57169095
Atomization enthalpy at 298.15 K (kcal/mol): -2038.426590978
Atomization free energy at 298.15 K (kcal/mol): -1870.895493176