Molecule SMILES: c1cc(c(nc1)C=O)O
Rotational constants A, B, C (GHz): 3.11058, 1.52749, 1.02443
Dipole moment mu (Debye): 4.9922
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1071.0689
Zero-point vibrational energy (Hartree): 0.102143
Internal energy at 0 K (Hartree): -436.751875
Internal energy at 298.15 K (Hartree): -436.744595
Enthalpy at 298.15 K (Hartree): -436.74365
Free energy at 298.15 K (Hartree): -436.783769
Heat capacity at 298.15 K (cal/mol K): 27.373
Atomization energy at 0 K (kcal/mol): -1541.701134231
Atomization energy at 298.15 K (kcal/mol): -1549.576372181
Atomization enthalpy at 298.15 K (kcal/mol): -1557.279672665
Atomization free energy at 298.15 K (kcal/mol): -1445.3232819391