Molecule SMILES: c1c(c(no1)CO)C=O
Rotational constants A, B, C (GHz): 1.96197, 1.69194, 0.94447
Dipole moment mu (Debye): 1.5063
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1154.3626
Zero-point vibrational energy (Hartree): 0.100519
Internal energy at 0 K (Hartree): -473.818226
Internal energy at 298.15 K (Hartree): -473.810127
Enthalpy at 298.15 K (Hartree): -473.809183
Free energy at 298.15 K (Hartree): -473.851657
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1446.661131127
Atomization energy at 298.15 K (kcal/mol): -1454.021811697
Atomization enthalpy at 298.15 K (kcal/mol): -1461.72573969
Atomization free energy at 298.15 K (kcal/mol): -1350.991736496