Molecule SMILES: Cc1[nH]nc(n1)NC=O
Rotational constants A, B, C (GHz): 5.86158, 0.94727, 0.81963
Dipole moment mu (Debye): 4.4872
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1338.2622
Zero-point vibrational energy (Hartree): 0.114043
Internal energy at 0 K (Hartree): -450.185327
Internal energy at 298.15 K (Hartree): -450.176857
Enthalpy at 298.15 K (Hartree): -450.175912
Free energy at 298.15 K (Hartree): -450.220316
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1503.874264202
Atomization energy at 298.15 K (kcal/mol): -1511.890064168
Atomization enthalpy at 298.15 K (kcal/mol): -1520.186360657
Atomization free energy at 298.15 K (kcal/mol): -1402.084774294