Molecule SMILES: c1cc(c(=O)[nH]c1)C=O
Rotational constants A, B, C (GHz): 3.14345, 1.48297, 1.00761
Dipole moment mu (Debye): 6.9515
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1084.5833
Zero-point vibrational energy (Hartree): 0.102717
Internal energy at 0 K (Hartree): -436.766157
Internal energy at 298.15 K (Hartree): -436.758913
Enthalpy at 298.15 K (Hartree): -436.757969
Free energy at 298.15 K (Hartree): -436.798218
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1550.6632177691
Atomization energy at 298.15 K (kcal/mol): -1558.561046043
Atomization enthalpy at 298.15 K (kcal/mol): -1566.264974036
Atomization free energy at 298.15 K (kcal/mol): -1454.3901594801