Molecule SMILES: OC1CCC(O)C1O
Rotational constants A, B, C (GHz): 3.2267, 1.83146, 1.36761
Dipole moment mu (Debye): 1.1094
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 921.6762
Zero-point vibrational energy (Hartree): 0.154508
Internal energy at 0 K (Hartree): -422.081613
Internal energy at 298.15 K (Hartree): -422.073431
Enthalpy at 298.15 K (Hartree): -422.072487
Free energy at 298.15 K (Hartree): -422.114429
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1663.7058265741
Atomization energy at 298.15 K (kcal/mol): -1674.568634873
Atomization enthalpy at 298.15 K (kcal/mol): -1684.645174395
Atomization free energy at 298.15 K (kcal/mol): -1543.658334802