Molecule SMILES: c1c(c(on1)N)NC=O
Rotational constants A, B, C (GHz): 3.20083, 1.27013, 0.91376
Dipole moment mu (Debye): 5.1464
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1175.8095
Zero-point vibrational energy (Hartree): 0.101856
Internal energy at 0 K (Hartree): -470.015654
Internal energy at 298.15 K (Hartree): -470.007505
Enthalpy at 298.15 K (Hartree): -470.00656
Free energy at 298.15 K (Hartree): -470.04929
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1409.67386814
Atomization energy at 298.15 K (kcal/mol): -1417.002545751
Atomization enthalpy at 298.15 K (kcal/mol): -1424.705846235
Atomization free energy at 298.15 K (kcal/mol): -1313.772922688