Molecule SMILES: c1c([nH]c(n1)CC=O)O
Rotational constants A, B, C (GHz): 3.35391, 1.17631, 0.87848
Dipole moment mu (Debye): 0.4663
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1234.9072
Zero-point vibrational energy (Hartree): 0.112427
Internal energy at 0 K (Hartree): -453.990982
Internal energy at 298.15 K (Hartree): -453.982687
Enthalpy at 298.15 K (Hartree): -453.981743
Free energy at 298.15 K (Hartree): -454.024871
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1542.796137436
Atomization energy at 298.15 K (kcal/mol): -1550.9223789861
Atomization enthalpy at 298.15 K (kcal/mol): -1559.219302984
Atomization free energy at 298.15 K (kcal/mol): -1440.676577794