Molecule SMILES: c1c([nH]cn1)OC(=O)N
Rotational constants A, B, C (GHz): 5.22206, 1.06463, 0.88443
Dipole moment mu (Debye): 4.5897
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1214.5427
Zero-point vibrational energy (Hartree): 0.102584
Internal energy at 0 K (Hartree): -470.078443
Internal energy at 298.15 K (Hartree): -470.070489
Enthalpy at 298.15 K (Hartree): -470.069545
Free energy at 298.15 K (Hartree): -470.111875
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1449.074530741
Atomization energy at 298.15 K (kcal/mol): -1456.525572607
Atomization enthalpy at 298.15 K (kcal/mol): -1464.2295006
Atomization free energy at 298.15 K (kcal/mol): -1353.045573453