Molecule SMILES: CC1CC(C=O)C(=O)O1
Rotational constants A, B, C (GHz): 1.92946, 1.79573, 1.17517
Dipole moment mu (Debye): 3.1562
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1084.6036
Zero-point vibrational energy (Hartree): 0.135264
Internal energy at 0 K (Hartree): -459.026866
Internal energy at 298.15 K (Hartree): -459.018329
Enthalpy at 298.15 K (Hartree): -459.017384
Free energy at 298.15 K (Hartree): -459.060873
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1725.8461603171
Atomization energy at 298.15 K (kcal/mol): -1735.598277686
Atomization enthalpy at 298.15 K (kcal/mol): -1745.0805661851
Atomization free energy at 298.15 K (kcal/mol): -1610.7898751311