Molecule SMILES: Cn1ncc(n1)NC=O
Rotational constants A, B, C (GHz): 5.69391, 0.97696, 0.83831
Dipole moment mu (Debye): 3.6047
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1306.0865
Zero-point vibrational energy (Hartree): 0.11436
Internal energy at 0 K (Hartree): -450.159004
Internal energy at 298.15 K (Hartree): -450.150768
Enthalpy at 298.15 K (Hartree): -450.149824
Free energy at 298.15 K (Hartree): -450.193166
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1487.356344795
Atomization energy at 298.15 K (kcal/mol): -1495.5189818671
Atomization enthalpy at 298.15 K (kcal/mol): -1503.815905865
Atomization free energy at 298.15 K (kcal/mol): -1385.047904944