Molecule SMILES: c1c(c([nH]c1O)N)C=O
Rotational constants A, B, C (GHz): 2.53555, 1.3268, 0.87283
Dipole moment mu (Debye): 4.8194
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1232.339
Zero-point vibrational energy (Hartree): 0.112899
Internal energy at 0 K (Hartree): -453.989548
Internal energy at 298.15 K (Hartree): -453.980923
Enthalpy at 298.15 K (Hartree): -453.979979
Free energy at 298.15 K (Hartree): -454.022564
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1541.8962895301
Atomization energy at 298.15 K (kcal/mol): -1549.81545311
Atomization enthalpy at 298.15 K (kcal/mol): -1558.112377108
Atomization free energy at 298.15 K (kcal/mol): -1439.228914531