Molecule SMILES: OC1CCC(O)CC1
Rotational constants A, B, C (GHz): 3.38724, 1.5382, 1.31326
Dipole moment mu (Debye): 1.9067
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1003.3329
Zero-point vibrational energy (Hartree): 0.178439
Internal energy at 0 K (Hartree): -386.158969
Internal energy at 298.15 K (Hartree): -386.150837
Enthalpy at 298.15 K (Hartree): -386.149893
Free energy at 298.15 K (Hartree): -386.190968
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1848.5806456271
Atomization energy at 298.15 K (kcal/mol): -1861.252562373
Atomization enthalpy at 298.15 K (kcal/mol): -1872.515093905
Atomization free energy at 298.15 K (kcal/mol): -1714.9055409021