Molecule SMILES: C1CC1c2nc([nH]n2)N
Rotational constants A, B, C (GHz): 5.54931, 0.97081, 0.88483
Dipole moment mu (Debye): 3.1336
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1314.7368
Zero-point vibrational energy (Hartree): 0.138781
Internal energy at 0 K (Hartree): -414.207786
Internal energy at 298.15 K (Hartree): -414.199638
Enthalpy at 298.15 K (Hartree): -414.198694
Free energy at 298.15 K (Hartree): -414.241156
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1654.300721682
Atomization energy at 298.15 K (kcal/mol): -1664.296312543
Atomization enthalpy at 298.15 K (kcal/mol): -1673.779228551
Atomization free energy at 298.15 K (kcal/mol): -1538.380356603