Molecule SMILES: CC1CC(C(C)=O)C1=O
Rotational constants A, B, C (GHz): 2.65831, 1.21633, 0.99463
Dipole moment mu (Debye): 2.4359
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1267.6132
Zero-point vibrational energy (Hartree): 0.156212
Internal energy at 0 K (Hartree): -423.065817
Internal energy at 298.15 K (Hartree): -423.056121
Enthalpy at 298.15 K (Hartree): -423.055177
Free energy at 298.15 K (Hartree): -423.101249
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1886.6214962251
Atomization energy at 298.15 K (kcal/mol): -1897.4240636601
Atomization enthalpy at 298.15 K (kcal/mol): -1908.0929716781
Atomization free energy at 298.15 K (kcal/mol): -1759.3444732641