Molecule SMILES: CC1CN2C=NCC2=N1
Rotational constants A, B, C (GHz): 4.29884, 1.27087, 1.04872
Dipole moment mu (Debye): 2.7684
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1149.3615
Zero-point vibrational energy (Hartree): 0.150396
Internal energy at 0 K (Hartree): -398.159332
Internal energy at 298.15 K (Hartree): -398.151649
Enthalpy at 298.15 K (Hartree): -398.150705
Free energy at 298.15 K (Hartree): -398.191841
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1772.49957194
Atomization energy at 298.15 K (kcal/mol): -1783.6761347391
Atomization enthalpy at 298.15 K (kcal/mol): -1793.752046752
Atomization free energy at 298.15 K (kcal/mol): -1649.661547645