Molecule SMILES: c1c([nH]c(=O)o1)CCO
Rotational constants A, B, C (GHz): 4.81556, 0.79013, 0.71026
Dipole moment mu (Debye): 4.7569
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1516.1538
Zero-point vibrational energy (Hartree): 0.124286
Internal energy at 0 K (Hartree): -475.070843
Internal energy at 298.15 K (Hartree): -475.062121
Enthalpy at 298.15 K (Hartree): -475.061177
Free energy at 298.15 K (Hartree): -475.10517
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1604.8379522661
Atomization energy at 298.15 K (kcal/mol): -1613.584800217
Atomization enthalpy at 298.15 K (kcal/mol): -1622.47472022
Atomization free energy at 298.15 K (kcal/mol): -1496.359843927