Molecule SMILES: CN=C1CN=C(N1)OC
Rotational constants A, B, C (GHz): 4.42964, 0.9657, 0.80483
Dipole moment mu (Debye): 2.9311
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1421.2976
Zero-point vibrational energy (Hartree): 0.147273
Internal energy at 0 K (Hartree): -435.29174
Internal energy at 298.15 K (Hartree): -435.28217
Enthalpy at 298.15 K (Hartree): -435.281226
Free energy at 298.15 K (Hartree): -435.327013
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1718.910930849
Atomization energy at 298.15 K (kcal/mol): -1728.902756656
Atomization enthalpy at 298.15 K (kcal/mol): -1738.978668669
Atomization free energy at 298.15 K (kcal/mol): -1597.551317758