Molecule SMILES: CC1OC2C3CC2(C)C13
Rotational constants A, B, C (GHz): 2.6825, 1.67344, 1.39325
Dipole moment mu (Debye): 1.385
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1043.7665
Zero-point vibrational energy (Hartree): 0.183205
Internal energy at 0 K (Hartree): -387.061195
Internal energy at 298.15 K (Hartree): -387.053198
Enthalpy at 298.15 K (Hartree): -387.052253
Free energy at 298.15 K (Hartree): -387.093172
Heat capacity at 298.15 K (cal/mol K): 32.267
Atomization energy at 0 K (kcal/mol): -2020.054382476
Atomization energy at 298.15 K (kcal/mol): -2033.700820699
Atomization enthalpy at 298.15 K (kcal/mol): -2045.555093218
Atomization free energy at 298.15 K (kcal/mol): -1877.49437782