Molecule SMILES: c1c(cc(=O)[nH]c1N)O
Rotational constants A, B, C (GHz): 1.96873, 1.8102, 0.94403
Dipole moment mu (Debye): 4.4201
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1154.8431
Zero-point vibrational energy (Hartree): 0.11457
Internal energy at 0 K (Hartree): -454.025575
Internal energy at 298.15 K (Hartree): -454.017756
Enthalpy at 298.15 K (Hartree): -454.016812
Free energy at 298.15 K (Hartree): -454.05756
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1564.5035562731
Atomization energy at 298.15 K (kcal/mol): -1572.928492107
Atomization enthalpy at 298.15 K (kcal/mol): -1581.225416105
Atomization free energy at 298.15 K (kcal/mol): -1461.189219495