Molecule SMILES: NC1=C(O)C(=N)C=CN1
Rotational constants A, B, C (GHz): 2.35883, 1.88354, 1.05051
Dipole moment mu (Debye): 4.4022
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1076.0942
Zero-point vibrational energy (Hartree): 0.127211
Internal energy at 0 K (Hartree): -434.111341
Internal energy at 298.15 K (Hartree): -434.103434
Enthalpy at 298.15 K (Hartree): -434.10249
Free energy at 298.15 K (Hartree): -434.143273
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1606.051554672
Atomization energy at 298.15 K (kcal/mol): -1615.309822458
Atomization enthalpy at 298.15 K (kcal/mol): -1624.199742461
Atomization free energy at 298.15 K (kcal/mol): -1495.966395784