Molecule SMILES: Cc1cc(n[nH]c1=O)O
Rotational constants A, B, C (GHz): 3.10638, 1.39808, 0.96984
Dipole moment mu (Debye): 2.4965
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1140.4216
Zero-point vibrational energy (Hartree): 0.113867
Internal energy at 0 K (Hartree): -454.002347
Internal energy at 298.15 K (Hartree): -453.994509
Enthalpy at 298.15 K (Hartree): -453.993564
Free energy at 298.15 K (Hartree): -454.034646
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1549.927777221
Atomization energy at 298.15 K (kcal/mol): -1558.340790384
Atomization enthalpy at 298.15 K (kcal/mol): -1566.637086873
Atomization free energy at 298.15 K (kcal/mol): -1446.8104782691