Molecule SMILES: c1c(c(no1)C=O)CO
Rotational constants A, B, C (GHz): 2.7085, 1.25208, 0.86085
Dipole moment mu (Debye): 5.7013
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1235.5441
Zero-point vibrational energy (Hartree): 0.099714
Internal energy at 0 K (Hartree): -473.806537
Internal energy at 298.15 K (Hartree): -473.798184
Enthalpy at 298.15 K (Hartree): -473.79724
Free energy at 298.15 K (Hartree): -473.840536
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1439.326178426
Atomization energy at 298.15 K (kcal/mol): -1446.52747171
Atomization enthalpy at 298.15 K (kcal/mol): -1454.231399703
Atomization free energy at 298.15 K (kcal/mol): -1344.013208907