Molecule SMILES: OC1CCC(O)C1
Rotational constants A, B, C (GHz): 4.38502, 2.08807, 1.76784
Dipole moment mu (Debye): 2.5769
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 764.2333
Zero-point vibrational energy (Hartree): 0.149223
Internal energy at 0 K (Hartree): -346.861635
Internal energy at 298.15 K (Hartree): -346.854448
Enthalpy at 298.15 K (Hartree): -346.853504
Free energy at 298.15 K (Hartree): -346.893055
Heat capacity at 298.15 K (cal/mol K): 27.227
Atomization energy at 0 K (kcal/mol): -1566.191555483
Atomization energy at 298.15 K (kcal/mol): -1576.790182493
Atomization enthalpy at 298.15 K (kcal/mol): -1586.274353519
Atomization free energy at 298.15 K (kcal/mol): -1454.6512032241