Molecule SMILES: c1c[nH]cc(c1=O)C=O
Rotational constants A, B, C (GHz): 2.67939, 1.55868, 0.98543
Dipole moment mu (Debye): 6.8759
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1100.8283
Zero-point vibrational energy (Hartree): 0.103102
Internal energy at 0 K (Hartree): -436.757699
Internal energy at 298.15 K (Hartree): -436.750397
Enthalpy at 298.15 K (Hartree): -436.749453
Free energy at 298.15 K (Hartree): -436.789696
Heat capacity at 298.15 K (cal/mol K): 27.252
Atomization energy at 0 K (kcal/mol): -1545.355746647
Atomization energy at 298.15 K (kcal/mol): -1553.217179399
Atomization enthalpy at 298.15 K (kcal/mol): -1560.921107392
Atomization free energy at 298.15 K (kcal/mol): -1449.042527782