Molecule SMILES: OC1CCC2(O)CC12O
Rotational constants A, B, C (GHz): 2.44361, 1.63178, 1.19927
Dipole moment mu (Debye): 2.1216
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1068.4375
Zero-point vibrational energy (Hartree): 0.158336
Internal energy at 0 K (Hartree): -460.151936
Internal energy at 298.15 K (Hartree): -460.14308
Enthalpy at 298.15 K (Hartree): -460.142136
Free energy at 298.15 K (Hartree): -460.184673
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1803.9860910331
Atomization energy at 298.15 K (kcal/mol): -1815.3151385191
Atomization enthalpy at 298.15 K (kcal/mol): -1825.984046537
Atomization free energy at 298.15 K (kcal/mol): -1674.761907645