Molecule SMILES: c1(c(nc(=O)[nH]n1)O)N
Rotational constants A, B, C (GHz): 3.24428, 1.48441, 1.01947
Dipole moment mu (Debye): 4.8624
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1056.642
Zero-point vibrational energy (Hartree): 0.091563
Internal energy at 0 K (Hartree): -486.113917
Internal energy at 298.15 K (Hartree): -486.106525
Enthalpy at 298.15 K (Hartree): -486.105581
Free energy at 298.15 K (Hartree): -486.145726
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1322.730613663
Atomization energy at 298.15 K (kcal/mol): -1329.645135334
Atomization enthalpy at 298.15 K (kcal/mol): -1336.756067322
Atomization free energy at 298.15 K (kcal/mol): -1232.060583235