Molecule SMILES: c1c(oc(=O)o1)CC=O
Rotational constants A, B, C (GHz): 4.6516, 0.88814, 0.80039
Dipole moment mu (Debye): 3.0418
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1334.7148
Zero-point vibrational energy (Hartree): 0.08767
Internal energy at 0 K (Hartree): -493.753713
Internal energy at 298.15 K (Hartree): -493.745872
Enthalpy at 298.15 K (Hartree): -493.744928
Free energy at 298.15 K (Hartree): -493.787716
Heat capacity at 298.15 K (cal/mol K): 27.115
Atomization energy at 0 K (kcal/mol): -1418.4495815051
Atomization energy at 298.15 K (kcal/mol): -1425.0836066531
Atomization enthalpy at 298.15 K (kcal/mol): -1432.1945386411
Atomization free energy at 298.15 K (kcal/mol): -1329.876686155