Molecule SMILES: CC1CN2N=NC=C2N1
Rotational constants A, B, C (GHz): 3.92389, 1.39175, 1.17851
Dipole moment mu (Debye): 6.0184
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1053.5996
Zero-point vibrational energy (Hartree): 0.139596
Internal energy at 0 K (Hartree): -414.185038
Internal energy at 298.15 K (Hartree): -414.177784
Enthalpy at 298.15 K (Hartree): -414.176839
Free energy at 298.15 K (Hartree): -414.216861
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1640.02614695
Atomization energy at 298.15 K (kcal/mol): -1650.582730857
Atomization enthalpy at 298.15 K (kcal/mol): -1660.065019356
Atomization free energy at 298.15 K (kcal/mol): -1523.135025448