Molecule SMILES: Cc1nc(on1)NC=O
Rotational constants A, B, C (GHz): 5.89574, 0.98265, 0.8467
Dipole moment mu (Debye): 4.2061
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1290.5715
Zero-point vibrational energy (Hartree): 0.101082
Internal energy at 0 K (Hartree): -470.039103
Internal energy at 298.15 K (Hartree): -470.03102
Enthalpy at 298.15 K (Hartree): -470.030075
Free energy at 298.15 K (Hartree): -470.072542
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1424.388326681
Atomization energy at 298.15 K (kcal/mol): -1431.758419886
Atomization enthalpy at 298.15 K (kcal/mol): -1439.46172037
Atomization free energy at 298.15 K (kcal/mol): -1328.363761956