Molecule SMILES: Cc1c(cco1)C=O
Rotational constants A, B, C (GHz): 3.44762, 1.85377, 1.21466
Dipole moment mu (Debye): 3.2307
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 931.2648
Zero-point vibrational energy (Hartree): 0.106934
Internal energy at 0 K (Hartree): -382.590938
Internal energy at 298.15 K (Hartree): -382.583649
Enthalpy at 298.15 K (Hartree): -382.582704
Free energy at 298.15 K (Hartree): -382.622781
Heat capacity at 298.15 K (cal/mol K): 26.026
Atomization energy at 0 K (kcal/mol): -1493.1639405901
Atomization energy at 298.15 K (kcal/mol): -1501.033530959
Atomization enthalpy at 298.15 K (kcal/mol): -1508.737458952
Atomization free energy at 298.15 K (kcal/mol): -1399.503829777