Molecule SMILES: CC1(Cn2c1ccn2)C
Rotational constants A, B, C (GHz): 3.40579, 1.32687, 1.21365
Dipole moment mu (Debye): 3.1741
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1112.8062
Zero-point vibrational energy (Hartree): 0.160711
Internal energy at 0 K (Hartree): -382.06547
Internal energy at 298.15 K (Hartree): -382.057266
Enthalpy at 298.15 K (Hartree): -382.056322
Free energy at 298.15 K (Hartree): -382.098168
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1862.204493526
Atomization energy at 298.15 K (kcal/mol): -1873.9433043891
Atomization enthalpy at 298.15 K (kcal/mol): -1884.612212407
Atomization free energy at 298.15 K (kcal/mol): -1733.107694465