Molecule SMILES: CC1CN2N=CN=C2N1
Rotational constants A, B, C (GHz): 3.92336, 1.42546, 1.19356
Dipole moment mu (Debye): 4.4369
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1043.5191
Zero-point vibrational energy (Hartree): 0.140361
Internal energy at 0 K (Hartree): -414.216516
Internal energy at 298.15 K (Hartree): -414.209285
Enthalpy at 298.15 K (Hartree): -414.208341
Free energy at 298.15 K (Hartree): -414.248358
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1659.778875252
Atomization energy at 298.15 K (kcal/mol): -1670.3498918661
Atomization enthalpy at 298.15 K (kcal/mol): -1679.832807874
Atomization free energy at 298.15 K (kcal/mol): -1542.8996764211