Molecule SMILES: Cc1cc(nn1C)NC
Rotational constants A, B, C (GHz): 3.43874, 1.08941, 0.84801
Dipole moment mu (Debye): 1.7949
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1405.0392
Zero-point vibrational energy (Hartree): 0.171201
Internal energy at 0 K (Hartree): -399.354255
Internal energy at 298.15 K (Hartree): -399.344257
Enthalpy at 298.15 K (Hartree): -399.343313
Free energy at 298.15 K (Hartree): -399.389675
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -1894.472888833
Atomization energy at 298.15 K (kcal/mol): -1905.973873785
Atomization enthalpy at 298.15 K (kcal/mol): -1917.235777808
Atomization free energy at 298.15 K (kcal/mol): -1760.090581465