Molecule SMILES: OC1CC2(O)CCC12
Rotational constants A, B, C (GHz): 3.31781, 1.87036, 1.48097
Dipole moment mu (Debye): 2.1803
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 893.019
Zero-point vibrational energy (Hartree): 0.153202
Internal energy at 0 K (Hartree): -384.907928
Internal energy at 298.15 K (Hartree): -384.900089
Enthalpy at 298.15 K (Hartree): -384.899145
Free energy at 298.15 K (Hartree): -384.939766
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1691.3927786721
Atomization energy at 298.15 K (kcal/mol): -1702.471450067
Atomization enthalpy at 298.15 K (kcal/mol): -1712.547989589
Atomization free energy at 298.15 K (kcal/mol): -1570.98760677