Molecule SMILES: CNc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 5.58553, 1.24318, 1.08986
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.1649
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1103.8544
Zero-point vibrational energy (Hartree): 0.143839
Internal energy at 0 K (Hartree): -360.058998
Internal energy at 298.15 K (Hartree): -360.050512
Enthalpy at 298.15 K (Hartree): -360.049568
Free energy at 298.15 K (Hartree): -360.092199
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1613.387134882
Atomization energy at 298.15 K (kcal/mol): -1623.1706277011
Atomization enthalpy at 298.15 K (kcal/mol): -1632.654171218
Atomization free energy at 298.15 K (kcal/mol): -1500.11046522