Molecule SMILES: Cc1c[nH]nc1NC
Rotational constants A, B, C (GHz): 3.20652, 1.89782, 1.21289
Dipole moment mu (Debye): 1.5907
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 992.6093
Zero-point vibrational energy (Hartree): 0.143542
Internal energy at 0 K (Hartree): -360.064582
Internal energy at 298.15 K (Hartree): -360.056204
Enthalpy at 298.15 K (Hartree): -360.05526
Free energy at 298.15 K (Hartree): -360.097327
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1616.891145138
Atomization energy at 298.15 K (kcal/mol): -1626.742408929
Atomization enthalpy at 298.15 K (kcal/mol): -1636.225952446
Atomization free energy at 298.15 K (kcal/mol): -1503.328331372