Molecule SMILES: CC1=C(C)C(=N)N=NN1
Rotational constants A, B, C (GHz): 2.3146, 1.84707, 1.04043
Dipole moment mu (Debye): 5.3873
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1117.6574
Zero-point vibrational energy (Hartree): 0.136221
Internal energy at 0 K (Hartree): -414.180266
Internal energy at 298.15 K (Hartree): -414.171448
Enthalpy at 298.15 K (Hartree): -414.170504
Free energy at 298.15 K (Hartree): -414.214174
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1637.0316740021
Atomization energy at 298.15 K (kcal/mol): -1646.606833833
Atomization enthalpy at 298.15 K (kcal/mol): -1656.089749841
Atomization free energy at 298.15 K (kcal/mol): -1521.4489087651