Molecule SMILES: CC1CN1C1=CN=NN1
Rotational constants A, B, C (GHz): 3.78567, 1.21323, 1.02846
Dipole moment mu (Debye): 5.5765
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1160.0345
Zero-point vibrational energy (Hartree): 0.137422
Internal energy at 0 K (Hartree): -414.155182
Internal energy at 298.15 K (Hartree): -414.147241
Enthalpy at 298.15 K (Hartree): -414.146297
Free energy at 298.15 K (Hartree): -414.18826
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1621.2912382461
Atomization energy at 298.15 K (kcal/mol): -1631.4167234701
Atomization enthalpy at 298.15 K (kcal/mol): -1640.899639478
Atomization free energy at 298.15 K (kcal/mol): -1505.1876405391