Molecule SMILES: c1cc([nH]c1C=O)C=O
Rotational constants A, B, C (GHz): 6.55792, 0.85477, 0.75621
Dipole moment mu (Debye): 2.4817
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1378.6633
Zero-point vibrational energy (Hartree): 0.101331
Internal energy at 0 K (Hartree): -436.751288
Internal energy at 298.15 K (Hartree): -436.743548
Enthalpy at 298.15 K (Hartree): -436.742604
Free energy at 298.15 K (Hartree): -436.78394
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1541.3327864481
Atomization energy at 298.15 K (kcal/mol): -1548.9193702581
Atomization enthalpy at 298.15 K (kcal/mol): -1556.623298251
Atomization free energy at 298.15 K (kcal/mol): -1445.430585978