Molecule SMILES: CC1=NNC(=N1)C1CN1
Rotational constants A, B, C (GHz): 4.16762, 1.07897, 0.91795
Dipole moment mu (Debye): 1.7087
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1275.0255
Zero-point vibrational energy (Hartree): 0.138645
Internal energy at 0 K (Hartree): -414.199732
Internal energy at 298.15 K (Hartree): -414.19159
Enthalpy at 298.15 K (Hartree): -414.190646
Free energy at 298.15 K (Hartree): -414.233181
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1649.246764196
Atomization energy at 298.15 K (kcal/mol): -1659.246120111
Atomization enthalpy at 298.15 K (kcal/mol): -1668.729036119
Atomization free energy at 298.15 K (kcal/mol): -1533.375972328