Molecule SMILES: CCC1OC11CC(O)C1
Rotational constants A, B, C (GHz): 3.5126, 0.92112, 0.83975
Dipole moment mu (Debye): 1.6747
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1470.5063
Zero-point vibrational energy (Hartree): 0.180418
Internal energy at 0 K (Hartree): -424.199316
Internal energy at 298.15 K (Hartree): -424.189723
Enthalpy at 298.15 K (Hartree): -424.188779
Free energy at 298.15 K (Hartree): -424.23435
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -1970.0507003021
Atomization energy at 298.15 K (kcal/mol): -1982.6950066521
Atomization enthalpy at 298.15 K (kcal/mol): -1994.54990668
Atomization free energy at 298.15 K (kcal/mol): -1829.152966987