Molecule SMILES: OC1C(=O)CC11CC1
Rotational constants A, B, C (GHz): 3.42434, 1.81747, 1.38971
Dipole moment mu (Debye): 2.4176
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 901.1735
Zero-point vibrational energy (Hartree): 0.128984
Internal energy at 0 K (Hartree): -383.724546
Internal energy at 298.15 K (Hartree): -383.716734
Enthalpy at 298.15 K (Hartree): -383.715789
Free energy at 298.15 K (Hartree): -383.75683
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1576.661543148
Atomization energy at 298.15 K (kcal/mol): -1585.980051798
Atomization enthalpy at 298.15 K (kcal/mol): -1594.869971801
Atomization free energy at 298.15 K (kcal/mol): -1469.907202032