Molecule SMILES: OC1CCC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.37318, 1.3271, 1.0144
Dipole moment mu (Debye): 3.6111
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1229.5731
Zero-point vibrational energy (Hartree): 0.183322
Internal energy at 0 K (Hartree): -461.377279
Internal energy at 298.15 K (Hartree): -461.368167
Enthalpy at 298.15 K (Hartree): -461.367223
Free energy at 298.15 K (Hartree): -461.410457
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -1945.0482317061
Atomization energy at 298.15 K (kcal/mol): -1957.9937423761
Atomization enthalpy at 298.15 K (kcal/mol): -1969.8486424041
Atomization free energy at 298.15 K (kcal/mol): -1802.729818015