Molecule SMILES: OC1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.63678, 1.87848, 1.40703
Dipole moment mu (Debye): 2.4114
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 871.5214
Zero-point vibrational energy (Hartree): 0.131392
Internal energy at 0 K (Hartree): -383.756413
Internal energy at 298.15 K (Hartree): -383.74941
Enthalpy at 298.15 K (Hartree): -383.748466
Free energy at 298.15 K (Hartree): -383.787547
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1596.6583724511
Atomization energy at 298.15 K (kcal/mol): -1606.484535882
Atomization enthalpy at 298.15 K (kcal/mol): -1615.375083394
Atomization free energy at 298.15 K (kcal/mol): -1489.1823959851