Molecule SMILES: Cn1cc(cn1)NC=N
Rotational constants A, B, C (GHz): 5.57528, 0.93525, 0.80509
Dipole moment mu (Debye): 4.5703
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1391.3102
Zero-point vibrational energy (Hartree): 0.137951
Internal energy at 0 K (Hartree): -414.205548
Internal energy at 298.15 K (Hartree): -414.19682
Enthalpy at 298.15 K (Hartree): -414.195876
Free energy at 298.15 K (Hartree): -414.239824
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1652.89635654
Atomization energy at 298.15 K (kcal/mol): -1662.527992181
Atomization enthalpy at 298.15 K (kcal/mol): -1672.010908189
Atomization free energy at 298.15 K (kcal/mol): -1537.544514615