Molecule SMILES: CC1=CC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 2.00612, 1.83278, 0.96352
Dipole moment mu (Debye): 2.9413
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1168.5455
Zero-point vibrational energy (Hartree): 0.126636
Internal energy at 0 K (Hartree): -434.155731
Internal energy at 298.15 K (Hartree): -434.147696
Enthalpy at 298.15 K (Hartree): -434.146752
Free energy at 298.15 K (Hartree): -434.188326
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1633.906679182
Atomization energy at 298.15 K (kcal/mol): -1643.084625816
Atomization enthalpy at 298.15 K (kcal/mol): -1651.974545819
Atomization free energy at 298.15 K (kcal/mol): -1524.2375587611