Molecule SMILES: c1c(c(=O)nc([nH]1)O)N
Rotational constants A, B, C (GHz): 3.3394, 1.42077, 0.99773
Dipole moment mu (Debye): 5.4181
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1090.2331
Zero-point vibrational energy (Hartree): 0.103506
Internal energy at 0 K (Hartree): -470.079093
Internal energy at 298.15 K (Hartree): -470.071549
Enthalpy at 298.15 K (Hartree): -470.070605
Free energy at 298.15 K (Hartree): -470.110855
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1449.482411591
Atomization energy at 298.15 K (kcal/mol): -1457.190732147
Atomization enthalpy at 298.15 K (kcal/mol): -1464.89466014
Atomization free energy at 298.15 K (kcal/mol): -1352.405514273