Molecule SMILES: c1c(c([nH]c1O)CO)N
Rotational constants A, B, C (GHz): 2.32352, 1.30576, 0.87777
Dipole moment mu (Debye): 2.2913
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1281.923
Zero-point vibrational energy (Hartree): 0.136078
Internal energy at 0 K (Hartree): -455.163792
Internal energy at 298.15 K (Hartree): -455.154266
Enthalpy at 298.15 K (Hartree): -455.153321
Free energy at 298.15 K (Hartree): -455.198238
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -1650.893347812
Atomization energy at 298.15 K (kcal/mol): -1660.024231271
Atomization enthalpy at 298.15 K (kcal/mol): -1669.50651977
Atomization free energy at 298.15 K (kcal/mol): -1535.752348911