Molecule SMILES: OCCC1(O)CC2CC12
Rotational constants A, B, C (GHz): 3.10464, 0.99479, 0.90342
Dipole moment mu (Debye): 1.9747
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1374.7913
Zero-point vibrational energy (Hartree): 0.181136
Internal energy at 0 K (Hartree): -424.184716
Internal energy at 298.15 K (Hartree): -424.175228
Enthalpy at 298.15 K (Hartree): -424.174284
Free energy at 298.15 K (Hartree): -424.219093
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -1960.889068902
Atomization energy at 298.15 K (kcal/mol): -1973.5992636971
Atomization enthalpy at 298.15 K (kcal/mol): -1985.454163725
Atomization free energy at 298.15 K (kcal/mol): -1819.579062174