Molecule SMILES: CC1=C(O)N=CC(=N)N1
Rotational constants A, B, C (GHz): 2.98842, 1.44593, 0.98041
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.129
Electronic spatial extent r2 (Bohr^2): 1150.2724
Zero-point vibrational energy (Hartree): 0.125335
Internal energy at 0 K (Hartree): -434.109593
Internal energy at 298.15 K (Hartree): -434.101287
Enthalpy at 298.15 K (Hartree): -434.100343
Free energy at 298.15 K (Hartree): -434.142561
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1604.9546689401
Atomization energy at 298.15 K (kcal/mol): -1613.962560635
Atomization enthalpy at 298.15 K (kcal/mol): -1622.852480638
Atomization free energy at 298.15 K (kcal/mol): -1495.519609376