Molecule SMILES: CC(=N)Nc1cnno1
Rotational constants A, B, C (GHz): 5.09015, 0.99274, 0.83506
Dipole moment mu (Debye): 7.0146
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1311.4137
Zero-point vibrational energy (Hartree): 0.111895
Internal energy at 0 K (Hartree): -450.107712
Internal energy at 298.15 K (Hartree): -450.099188
Enthalpy at 298.15 K (Hartree): -450.098244
Free energy at 298.15 K (Hartree): -450.142132
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1455.170153167
Atomization energy at 298.15 K (kcal/mol): -1463.152067647
Atomization enthalpy at 298.15 K (kcal/mol): -1471.448991645
Atomization free energy at 298.15 K (kcal/mol): -1353.023610638