Molecule SMILES: CN=C1ON=CC(C)=N1
Rotational constants A, B, C (GHz): 3.74392, 1.21664, 0.92881
Dipole moment mu (Debye): 3.5022
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1241.3956
Zero-point vibrational energy (Hartree): 0.122388
Internal energy at 0 K (Hartree): -434.042347
Internal energy at 298.15 K (Hartree): -434.033569
Enthalpy at 298.15 K (Hartree): -434.032624
Free energy at 298.15 K (Hartree): -434.076826
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1562.757198726
Atomization energy at 298.15 K (kcal/mol): -1571.468906173
Atomization enthalpy at 298.15 K (kcal/mol): -1580.358198667
Atomization free energy at 298.15 K (kcal/mol): -1454.270305261