Molecule SMILES: Cc1c(c(n[nH]1)C=O)O
Rotational constants A, B, C (GHz): 3.38519, 1.22232, 0.90313
Dipole moment mu (Debye): 7.2322
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1218.5249
Zero-point vibrational energy (Hartree): 0.11205
Internal energy at 0 K (Hartree): -453.972339
Internal energy at 298.15 K (Hartree): -453.963445
Enthalpy at 298.15 K (Hartree): -453.962501
Free energy at 298.15 K (Hartree): -454.006807
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1531.0974871491
Atomization energy at 298.15 K (kcal/mol): -1538.8478508081
Atomization enthalpy at 298.15 K (kcal/mol): -1547.144774806
Atomization free energy at 298.15 K (kcal/mol): -1429.3412552181