Molecule SMILES: c1cc([nH]c1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.27338, 1.32524, 0.94333
Dipole moment mu (Debye): 2.8371
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1445
Electronic spatial extent r2 (Bohr^2): 1146.7842
Zero-point vibrational energy (Hartree): 0.101891
Internal energy at 0 K (Hartree): -436.749909
Internal energy at 298.15 K (Hartree): -436.742304
Enthalpy at 298.15 K (Hartree): -436.74136
Free energy at 298.15 K (Hartree): -436.782591
Heat capacity at 298.15 K (cal/mol K): 27.561
Atomization energy at 0 K (kcal/mol): -1540.4674515371
Atomization energy at 298.15 K (kcal/mol): -1548.138749062
Atomization enthalpy at 298.15 K (kcal/mol): -1555.842677055
Atomization free energy at 298.15 K (kcal/mol): -1444.5840763371