Molecule SMILES: CN=C1OC(N)=CN=C1
Rotational constants A, B, C (GHz): 2.76409, 1.47563, 0.96854
Dipole moment mu (Debye): 4.4765
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1172.5362
Zero-point vibrational energy (Hartree): 0.124409
Internal energy at 0 K (Hartree): -434.087652
Internal energy at 298.15 K (Hartree): -434.079148
Enthalpy at 298.15 K (Hartree): -434.078204
Free energy at 298.15 K (Hartree): -434.121017
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1591.186493971
Atomization energy at 298.15 K (kcal/mol): -1600.070138884
Atomization enthalpy at 298.15 K (kcal/mol): -1608.960058887
Atomization free energy at 298.15 K (kcal/mol): -1482.00055548