Molecule SMILES: CC1=CNC(=N)C(=O)C1
Rotational constants A, B, C (GHz): 3.02558, 1.3358, 0.93725
Dipole moment mu (Debye): 5.327
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1217.4826
Zero-point vibrational energy (Hartree): 0.136137
Internal energy at 0 K (Hartree): -418.044804
Internal energy at 298.15 K (Hartree): -418.036188
Enthalpy at 298.15 K (Hartree): -418.035244
Free energy at 298.15 K (Hartree): -418.079779
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1712.903159683
Atomization energy at 298.15 K (kcal/mol): -1722.605703841
Atomization enthalpy at 298.15 K (kcal/mol): -1732.088619849
Atomization free energy at 298.15 K (kcal/mol): -1598.350136715