Molecule SMILES: c1c(nc([nH]1)O)C(=O)N
Rotational constants A, B, C (GHz): 4.23578, 1.09686, 0.87125
Dipole moment mu (Debye): 4.0085
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1220.137
Zero-point vibrational energy (Hartree): 0.102657
Internal energy at 0 K (Hartree): -470.088782
Internal energy at 298.15 K (Hartree): -470.080591
Enthalpy at 298.15 K (Hartree): -470.079647
Free energy at 298.15 K (Hartree): -470.121789
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1455.562346292
Atomization energy at 298.15 K (kcal/mol): -1462.8646685251
Atomization enthalpy at 298.15 K (kcal/mol): -1470.5685965181
Atomization free energy at 298.15 K (kcal/mol): -1359.266697679