Molecule SMILES: CN=C1NC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.91923, 1.38297, 0.94398
Dipole moment mu (Debye): 2.1261
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1188.4146
Zero-point vibrational energy (Hartree): 0.126572
Internal energy at 0 K (Hartree): -434.141067
Internal energy at 298.15 K (Hartree): -434.133033
Enthalpy at 298.15 K (Hartree): -434.132089
Free energy at 298.15 K (Hartree): -434.17378
Heat capacity at 298.15 K (cal/mol K): 30.067
Atomization energy at 0 K (kcal/mol): -1624.704887206
Atomization energy at 298.15 K (kcal/mol): -1633.883461349
Atomization enthalpy at 298.15 K (kcal/mol): -1642.773381352
Atomization free energy at 298.15 K (kcal/mol): -1515.109812847