Molecule SMILES: OC12CC(C1)C(=O)C2=O
Rotational constants A, B, C (GHz): 2.63359, 1.8178, 1.28814
Dipole moment mu (Debye): 3.1301
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 952.6646
Zero-point vibrational energy (Hartree): 0.11275
Internal energy at 0 K (Hartree): -457.774496
Internal energy at 298.15 K (Hartree): -457.767201
Enthalpy at 298.15 K (Hartree): -457.766256
Free energy at 298.15 K (Hartree): -457.806077
Heat capacity at 298.15 K (cal/mol K): 28.487
Atomization energy at 0 K (kcal/mol): -1567.8243339011
Atomization energy at 298.15 K (kcal/mol): -1576.57871196
Atomization enthalpy at 298.15 K (kcal/mol): -1584.875008449
Atomization free energy at 298.15 K (kcal/mol): -1464.616673653