Molecule SMILES: CN=C1C=NOC(C)=C1
Rotational constants A, B, C (GHz): 3.84945, 1.12035, 0.87729
Dipole moment mu (Debye): 0.9798
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1311.188
Zero-point vibrational energy (Hartree): 0.134723
Internal energy at 0 K (Hartree): -417.988288
Internal energy at 298.15 K (Hartree): -417.979473
Enthalpy at 298.15 K (Hartree): -417.978529
Free energy at 298.15 K (Hartree): -418.022449
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1677.438861039
Atomization energy at 298.15 K (kcal/mol): -1687.016530906
Atomization enthalpy at 298.15 K (kcal/mol): -1696.499446914
Atomization free energy at 298.15 K (kcal/mol): -1562.375045745