Molecule SMILES: CN=C1OC=CC(C)=N1
Rotational constants A, B, C (GHz): 3.72853, 1.2061, 0.92172
Dipole moment mu (Debye): 4.336
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1263.8064
Zero-point vibrational energy (Hartree): 0.135022
Internal energy at 0 K (Hartree): -418.039218
Internal energy at 298.15 K (Hartree): -418.030435
Enthalpy at 298.15 K (Hartree): -418.02949
Free energy at 298.15 K (Hartree): -418.073222
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1709.397894409
Atomization energy at 298.15 K (kcal/mol): -1718.995644564
Atomization enthalpy at 298.15 K (kcal/mol): -1728.477933063
Atomization free energy at 298.15 K (kcal/mol): -1594.235560202