Molecule SMILES: C1C(CC(=O)CC1=O)O
Rotational constants A, B, C (GHz): 1.902, 1.6572, 0.95371
Dipole moment mu (Debye): 2.9691
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1187.9591
Zero-point vibrational energy (Hartree): 0.135185
Internal energy at 0 K (Hartree): -459.011519
Internal energy at 298.15 K (Hartree): -459.003123
Enthalpy at 298.15 K (Hartree): -459.002179
Free energy at 298.15 K (Hartree): -459.044905
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1716.2157796941
Atomization energy at 298.15 K (kcal/mol): -1726.0563758321
Atomization enthalpy at 298.15 K (kcal/mol): -1735.5392918401
Atomization free energy at 298.15 K (kcal/mol): -1600.769811419