Molecule SMILES: C1CNc2c1c([nH]n2)N
Rotational constants A, B, C (GHz): 3.23854, 1.53454, 1.06426
Dipole moment mu (Debye): 3.3774
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1091.119
Zero-point vibrational energy (Hartree): 0.140345
Internal energy at 0 K (Hartree): -414.199131
Internal energy at 298.15 K (Hartree): -414.1913
Enthalpy at 298.15 K (Hartree): -414.190355
Free energy at 298.15 K (Hartree): -414.231164
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1648.869631287
Atomization energy at 298.15 K (kcal/mol): -1659.064142501
Atomization enthalpy at 298.15 K (kcal/mol): -1668.546431
Atomization free energy at 298.15 K (kcal/mol): -1532.110286675