Molecule SMILES: CC(=O)c1c([nH]cn1)O
Rotational constants A, B, C (GHz): 2.81202, 1.58738, 1.02098
Dipole moment mu (Debye): 3.1515
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1095.1382
Zero-point vibrational energy (Hartree): 0.113164
Internal energy at 0 K (Hartree): -454.022408
Internal energy at 298.15 K (Hartree): -454.014379
Enthalpy at 298.15 K (Hartree): -454.013435
Free energy at 298.15 K (Hartree): -454.055866
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1562.5162352701
Atomization energy at 298.15 K (kcal/mol): -1570.8093942141
Atomization enthalpy at 298.15 K (kcal/mol): -1579.1063182121
Atomization free energy at 298.15 K (kcal/mol): -1460.126219249