Molecule SMILES: CNc1c[nH]cc1NC
Rotational constants A, B, C (GHz): 2.10984, 1.45419, 0.91364
Dipole moment mu (Debye): 1.7011
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1318.6243
Zero-point vibrational energy (Hartree): 0.1721
Internal energy at 0 K (Hartree): -399.336106
Internal energy at 298.15 K (Hartree): -399.326321
Enthalpy at 298.15 K (Hartree): -399.325377
Free energy at 298.15 K (Hartree): -399.371411
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -1883.084227992
Atomization energy at 298.15 K (kcal/mol): -1894.718872361
Atomization enthalpy at 298.15 K (kcal/mol): -1905.980776384
Atomization free energy at 298.15 K (kcal/mol): -1748.629757089