Molecule SMILES: CC1=NON=C1OC=N
Rotational constants A, B, C (GHz): 3.3916, 1.14991, 0.86334
Dipole moment mu (Debye): 1.3207
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1254.3149
Zero-point vibrational energy (Hartree): 0.099647
Internal energy at 0 K (Hartree): -469.962618
Internal energy at 298.15 K (Hartree): -469.954219
Enthalpy at 298.15 K (Hartree): -469.953275
Free energy at 298.15 K (Hartree): -469.997645
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1376.393300816
Atomization energy at 298.15 K (kcal/mol): -1383.5651011771
Atomization enthalpy at 298.15 K (kcal/mol): -1391.2690291701
Atomization free energy at 298.15 K (kcal/mol): -1281.365220383