Molecule SMILES: C(C1CN1)C1=NC=NN1
Rotational constants A, B, C (GHz): 5.15614, 0.98982, 0.86207
Dipole moment mu (Debye): 3.141
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1302.9744
Zero-point vibrational energy (Hartree): 0.139801
Internal energy at 0 K (Hartree): -414.186744
Internal energy at 298.15 K (Hartree): -414.179143
Enthalpy at 298.15 K (Hartree): -414.178199
Free energy at 298.15 K (Hartree): -414.219693
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1641.096677304
Atomization energy at 298.15 K (kcal/mol): -1651.435515588
Atomization enthalpy at 298.15 K (kcal/mol): -1660.918431596
Atomization free energy at 298.15 K (kcal/mol): -1524.912130936