Molecule SMILES: CNC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 3.58686, 1.30707, 1.14655
Dipole moment mu (Debye): 3.1534
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1096.4425
Zero-point vibrational energy (Hartree): 0.139071
Internal energy at 0 K (Hartree): -414.156296
Internal energy at 298.15 K (Hartree): -414.148515
Enthalpy at 298.15 K (Hartree): -414.147571
Free energy at 298.15 K (Hartree): -414.189115
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1621.990283272
Atomization energy at 298.15 K (kcal/mol): -1632.216169936
Atomization enthalpy at 298.15 K (kcal/mol): -1641.699085944
Atomization free energy at 298.15 K (kcal/mol): -1505.724160734