Molecule SMILES: CC1=C(N)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.40931, 1.841, 1.05043
Dipole moment mu (Debye): 4.4706
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1073.3041
Zero-point vibrational energy (Hartree): 0.11101
Internal energy at 0 K (Hartree): -450.105806
Internal energy at 298.15 K (Hartree): -450.096967
Enthalpy at 298.15 K (Hartree): -450.096023
Free energy at 298.15 K (Hartree): -450.139248
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1453.974121013
Atomization energy at 298.15 K (kcal/mol): -1461.758370158
Atomization enthalpy at 298.15 K (kcal/mol): -1470.055294156
Atomization free energy at 298.15 K (kcal/mol): -1351.213874682