Molecule SMILES: CNc1cnnnn1
Rotational constants A, B, C (GHz): 5.57282, 1.60198, 1.25415
Dipole moment mu (Debye): 7.0611
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 904.7101
Zero-point vibrational energy (Hartree): 0.095633
Internal energy at 0 K (Hartree): -390.911105
Internal energy at 298.15 K (Hartree): -390.903885
Enthalpy at 298.15 K (Hartree): -390.902941
Free energy at 298.15 K (Hartree): -390.943106
Heat capacity at 298.15 K (cal/mol K): 25.074
Atomization energy at 0 K (kcal/mol): -1223.717223571
Atomization energy at 298.15 K (kcal/mol): -1230.73967679
Atomization enthalpy at 298.15 K (kcal/mol): -1237.851236287
Atomization free energy at 298.15 K (kcal/mol): -1135.813252815