Molecule SMILES: C1CNc2c(non2)N1
Rotational constants A, B, C (GHz): 3.58942, 1.62466, 1.15305
Dipole moment mu (Debye): 5.9811
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 990.5813
Zero-point vibrational energy (Hartree): 0.116604
Internal energy at 0 K (Hartree): -450.087223
Internal energy at 298.15 K (Hartree): -450.080551
Enthalpy at 298.15 K (Hartree): -450.079607
Free energy at 298.15 K (Hartree): -450.11816
Heat capacity at 298.15 K (cal/mol K): 26.488
Atomization energy at 0 K (kcal/mol): -1442.313121266
Atomization energy at 298.15 K (kcal/mol): -1451.457182414
Atomization enthalpy at 298.15 K (kcal/mol): -1459.754106412
Atomization free energy at 298.15 K (kcal/mol): -1337.98096489