Molecule SMILES: CC1(Cc2n1ncc2)C
Rotational constants A, B, C (GHz): 3.29104, 1.40135, 1.25943
Dipole moment mu (Debye): 2.9815
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1084.6509
Zero-point vibrational energy (Hartree): 0.160441
Internal energy at 0 K (Hartree): -382.071187
Internal energy at 298.15 K (Hartree): -382.062997
Enthalpy at 298.15 K (Hartree): -382.062053
Free energy at 298.15 K (Hartree): -382.103889
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1865.7919624791
Atomization energy at 298.15 K (kcal/mol): -1877.5395584681
Atomization enthalpy at 298.15 K (kcal/mol): -1888.208466486
Atomization free energy at 298.15 K (kcal/mol): -1736.6976734541