Molecule SMILES: CNc1n[nH]nn1
Rotational constants A, B, C (GHz): 8.07423, 2.10886, 1.69847
Dipole moment mu (Debye): 2.2237
Isotropic polarizability alpha (Bohr^3): 52.12
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 693.3593
Zero-point vibrational energy (Hartree): 0.09265
Internal energy at 0 K (Hartree): -352.855499
Internal energy at 298.15 K (Hartree): -352.84922
Enthalpy at 298.15 K (Hartree): -352.848276
Free energy at 298.15 K (Hartree): -352.885842
Heat capacity at 298.15 K (cal/mol K): 21.728
Atomization energy at 0 K (kcal/mol): -1092.672009065
Atomization energy at 298.15 K (kcal/mol): -1099.395768
Atomization enthalpy at 298.15 K (kcal/mol): -1105.914959001
Atomization free energy at 298.15 K (kcal/mol): -1012.854746792