Molecule SMILES: c1c[nH]c(cc1=O)O
Rotational constants A, B, C (GHz): 3.93214, 1.86878, 1.26675
Dipole moment mu (Debye): 5.7573
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 873.4745
Zero-point vibrational energy (Hartree): 0.097613
Internal energy at 0 K (Hartree): -398.661199
Internal energy at 298.15 K (Hartree): -398.654647
Enthalpy at 298.15 K (Hartree): -398.653703
Free energy at 298.15 K (Hartree): -398.691715
Heat capacity at 298.15 K (cal/mol K): 25.38
Atomization energy at 0 K (kcal/mol): -1388.6491790951
Atomization energy at 298.15 K (kcal/mol): -1396.0920633441
Atomization enthalpy at 298.15 K (kcal/mol): -1403.203622841
Atomization free energy at 298.15 K (kcal/mol): -1300.533737806