Molecule SMILES: C1NC1C1=CON=C1
Rotational constants A, B, C (GHz): 6.22369, 1.38017, 1.21861
Dipole moment mu (Debye): 4.0345
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 951.1238
Zero-point vibrational energy (Hartree): 0.109271
Internal energy at 0 K (Hartree): -378.681534
Internal energy at 298.15 K (Hartree): -378.675074
Enthalpy at 298.15 K (Hartree): -378.67413
Free energy at 298.15 K (Hartree): -378.712836
Heat capacity at 298.15 K (cal/mol K): 23.709
Atomization energy at 0 K (kcal/mol): -1389.138636115
Atomization energy at 298.15 K (kcal/mol): -1397.527803936
Atomization enthalpy at 298.15 K (kcal/mol): -1405.232359438
Atomization free energy at 298.15 K (kcal/mol): -1294.778852767