Molecule SMILES: c1c(nc([nH]1)CC=O)O
Rotational constants A, B, C (GHz): 5.31902, 0.9614, 0.81821
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1528
Electronic spatial extent r2 (Bohr^2): 1307.2135
Zero-point vibrational energy (Hartree): 0.112876
Internal energy at 0 K (Hartree): -453.998625
Internal energy at 298.15 K (Hartree): -453.990521
Enthalpy at 298.15 K (Hartree): -453.989576
Free energy at 298.15 K (Hartree): -454.032196
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1547.5921887231
Atomization energy at 298.15 K (kcal/mol): -1555.8382844921
Atomization enthalpy at 298.15 K (kcal/mol): -1564.134580981
Atomization free energy at 298.15 K (kcal/mol): -1445.2730812191