Molecule SMILES: CC(C(C)=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.60468, 1.28804, 1.01695
Dipole moment mu (Debye): 3.2526
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1257.639
Zero-point vibrational energy (Hartree): 0.179705
Internal energy at 0 K (Hartree): -424.235146
Internal energy at 298.15 K (Hartree): -424.225198
Enthalpy at 298.15 K (Hartree): -424.224253
Free energy at 298.15 K (Hartree): -424.270194
Heat capacity at 298.15 K (cal/mol K): 37.529
Atomization energy at 0 K (kcal/mol): -1992.5343477721
Atomization energy at 298.15 K (kcal/mol): -2004.955888427
Atomization enthalpy at 298.15 K (kcal/mol): -2016.810160946
Atomization free energy at 298.15 K (kcal/mol): -1851.645399583