Molecule SMILES: CCC1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.66455, 1.2252, 0.96465
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1262.1782
Zero-point vibrational energy (Hartree): 0.15757
Internal energy at 0 K (Hartree): -423.08371
Internal energy at 298.15 K (Hartree): -423.074585
Enthalpy at 298.15 K (Hartree): -423.073641
Free energy at 298.15 K (Hartree): -423.118606
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1897.8495147621
Atomization energy at 298.15 K (kcal/mol): -1909.0103898361
Atomization enthalpy at 298.15 K (kcal/mol): -1919.6792978541
Atomization free energy at 298.15 K (kcal/mol): -1770.2361469771