Molecule SMILES: CN=C1ON=NC(C)=C1
Rotational constants A, B, C (GHz): 3.95453, 1.1432, 0.89667
Dipole moment mu (Debye): 2.5678
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1276.4804
Zero-point vibrational energy (Hartree): 0.121575
Internal energy at 0 K (Hartree): -434.0291
Internal energy at 298.15 K (Hartree): -434.02012
Enthalpy at 298.15 K (Hartree): -434.019176
Free energy at 298.15 K (Hartree): -434.063448
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1554.444587003
Atomization energy at 298.15 K (kcal/mol): -1563.029537632
Atomization enthalpy at 298.15 K (kcal/mol): -1571.919457635
Atomization free energy at 298.15 K (kcal/mol): -1445.875489859