Molecule SMILES: CN=C1OC(C)=NC=N1
Rotational constants A, B, C (GHz): 3.81551, 1.2157, 0.93256
Dipole moment mu (Debye): 1.8743
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1236.3382
Zero-point vibrational energy (Hartree): 0.123959
Internal energy at 0 K (Hartree): -434.105559
Internal energy at 298.15 K (Hartree): -434.09693
Enthalpy at 298.15 K (Hartree): -434.095986
Free energy at 298.15 K (Hartree): -434.139557
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1602.4232976341
Atomization energy at 298.15 K (kcal/mol): -1611.228503922
Atomization enthalpy at 298.15 K (kcal/mol): -1620.118423925
Atomization free energy at 298.15 K (kcal/mol): -1493.63457234