Molecule SMILES: c1c([nH]c(c1O)N)CO
Rotational constants A, B, C (GHz): 3.28715, 1.05102, 0.82822
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1347.2718
Zero-point vibrational energy (Hartree): 0.136155
Internal energy at 0 K (Hartree): -455.162587
Internal energy at 298.15 K (Hartree): -455.152962
Enthalpy at 298.15 K (Hartree): -455.152018
Free energy at 298.15 K (Hartree): -455.197429
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1650.137199467
Atomization energy at 298.15 K (kcal/mol): -1659.205959535
Atomization enthalpy at 298.15 K (kcal/mol): -1668.688875543
Atomization free energy at 298.15 K (kcal/mol): -1535.24469413