Molecule SMILES: Cc1c(nn[nH]1)NC
Rotational constants A, B, C (GHz): 3.36994, 1.86354, 1.22039
Dipole moment mu (Debye): 4.3577
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 974.1946
Zero-point vibrational energy (Hartree): 0.131702
Internal energy at 0 K (Hartree): -376.100031
Internal energy at 298.15 K (Hartree): -376.091853
Enthalpy at 298.15 K (Hartree): -376.090909
Free energy at 298.15 K (Hartree): -376.13299
Heat capacity at 298.15 K (cal/mol K): 28.786
Atomization energy at 0 K (kcal/mol): -1490.531540335
Atomization energy at 298.15 K (kcal/mol): -1499.6191256731
Atomization enthalpy at 298.15 K (kcal/mol): -1508.509673185
Atomization free energy at 298.15 K (kcal/mol): -1383.480387462