Molecule SMILES: CC1CN1C1=NC=NN1
Rotational constants A, B, C (GHz): 3.72365, 1.20929, 1.15364
Dipole moment mu (Debye): 3.0637
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1117.1142
Zero-point vibrational energy (Hartree): 0.138393
Internal energy at 0 K (Hartree): -414.189275
Internal energy at 298.15 K (Hartree): -414.181402
Enthalpy at 298.15 K (Hartree): -414.180457
Free energy at 298.15 K (Hartree): -414.222425
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1642.684902583
Atomization energy at 298.15 K (kcal/mol): -1652.853058419
Atomization enthalpy at 298.15 K (kcal/mol): -1662.335346918
Atomization free energy at 298.15 K (kcal/mol): -1526.626485524