Molecule SMILES: CN1N=C(CN)OC1=N
Rotational constants A, B, C (GHz): 3.50044, 1.13723, 0.87155
Dipole moment mu (Debye): 1.1983
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1304.7759
Zero-point vibrational energy (Hartree): 0.136588
Internal energy at 0 K (Hartree): -451.331949
Internal energy at 298.15 K (Hartree): -451.32265
Enthalpy at 298.15 K (Hartree): -451.321705
Free energy at 298.15 K (Hartree): -451.367139
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1595.538268886
Atomization energy at 298.15 K (kcal/mol): -1604.810969379
Atomization enthalpy at 298.15 K (kcal/mol): -1614.293257878
Atomization free energy at 298.15 K (kcal/mol): -1480.503946515