Molecule SMILES: CNCc1nccnn1
Rotational constants A, B, C (GHz): 3.76837, 1.10354, 0.99399
Dipole moment mu (Debye): 2.8998
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1228.3432
Zero-point vibrational energy (Hartree): 0.137575
Internal energy at 0 K (Hartree): -414.183284
Internal energy at 298.15 K (Hartree): -414.175037
Enthalpy at 298.15 K (Hartree): -414.174093
Free energy at 298.15 K (Hartree): -414.217291
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1638.925496164
Atomization energy at 298.15 K (kcal/mol): -1648.858963634
Atomization enthalpy at 298.15 K (kcal/mol): -1658.341879642
Atomization free energy at 298.15 K (kcal/mol): -1523.404854318