Molecule SMILES: CN=C1ON=CC=C1N
Rotational constants A, B, C (GHz): 2.53367, 1.67262, 1.01396
Dipole moment mu (Debye): 3.8285
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1126.9921
Zero-point vibrational energy (Hartree): 0.124133
Internal energy at 0 K (Hartree): -434.057831
Internal energy at 298.15 K (Hartree): -434.04917
Enthalpy at 298.15 K (Hartree): -434.048226
Free energy at 298.15 K (Hartree): -434.091332
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1572.473548082
Atomization energy at 298.15 K (kcal/mol): -1581.258674082
Atomization enthalpy at 298.15 K (kcal/mol): -1590.148594085
Atomization free energy at 298.15 K (kcal/mol): -1463.372950815