Molecule SMILES: CC(O)CC1CC(C)O1
Rotational constants A, B, C (GHz): 3.5843, 0.77294, 0.73858
Dipole moment mu (Debye): 2.5513
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1682.6879
Zero-point vibrational energy (Hartree): 0.20365
Internal energy at 0 K (Hartree): -425.420661
Internal energy at 298.15 K (Hartree): -425.41024
Enthalpy at 298.15 K (Hartree): -425.409295
Free energy at 298.15 K (Hartree): -425.456851
Heat capacity at 298.15 K (cal/mol K): 38.312
Atomization energy at 0 K (kcal/mol): -2108.6040599931
Atomization energy at 298.15 K (kcal/mol): -2122.5058943791
Atomization enthalpy at 298.15 K (kcal/mol): -2135.546158908
Atomization free energy at 298.15 K (kcal/mol): -1955.06076531