Molecule SMILES: OC12CCC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.24143, 1.6463, 1.42612
Dipole moment mu (Debye): 2.4003
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1000.4233
Zero-point vibrational energy (Hartree): 0.133843
Internal energy at 0 K (Hartree): -458.951968
Internal energy at 298.15 K (Hartree): -458.94331
Enthalpy at 298.15 K (Hartree): -458.942366
Free energy at 298.15 K (Hartree): -458.985195
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1678.8469912351
Atomization energy at 298.15 K (kcal/mol): -1688.523180015
Atomization enthalpy at 298.15 K (kcal/mol): -1698.006096023
Atomization free energy at 298.15 K (kcal/mol): -1563.301249029