Molecule SMILES: CC(O)C1CC1(O)C=O
Rotational constants A, B, C (GHz): 2.69896, 1.07538, 0.97164
Dipole moment mu (Debye): 3.2983
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1303.2162
Zero-point vibrational energy (Hartree): 0.155857
Internal energy at 0 K (Hartree): -460.15787
Internal energy at 298.15 K (Hartree): -460.147951
Enthalpy at 298.15 K (Hartree): -460.147006
Free energy at 298.15 K (Hartree): -460.192608
Heat capacity at 298.15 K (cal/mol K): 36.488
Atomization energy at 0 K (kcal/mol): -1807.7097294391
Atomization energy at 298.15 K (kcal/mol): -1818.3717348581
Atomization enthalpy at 298.15 K (kcal/mol): -1829.040015367
Atomization free energy at 298.15 K (kcal/mol): -1679.74119156