Molecule SMILES: CN=c1[nH]cnc(=O)o1
Rotational constants A, B, C (GHz): 3.09042, 1.41312, 0.97555
Dipole moment mu (Debye): 4.886
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1133.2099
Zero-point vibrational energy (Hartree): 0.101705
Internal energy at 0 K (Hartree): -470.064604
Internal energy at 298.15 K (Hartree): -470.05655
Enthalpy at 298.15 K (Hartree): -470.055606
Free energy at 298.15 K (Hartree): -470.098402
Heat capacity at 298.15 K (cal/mol K): 28.088
Atomization energy at 0 K (kcal/mol): -1440.39043369
Atomization energy at 298.15 K (kcal/mol): -1447.778724656
Atomization enthalpy at 298.15 K (kcal/mol): -1455.482652649
Atomization free energy at 298.15 K (kcal/mol): -1344.591144696