Molecule SMILES: CC1(C)OCCC1CO
Rotational constants A, B, C (GHz): 2.19851, 1.32487, 1.04465
Dipole moment mu (Debye): 2.013
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1276.7355
Zero-point vibrational energy (Hartree): 0.20466
Internal energy at 0 K (Hartree): -425.436946
Internal energy at 298.15 K (Hartree): -425.426843
Enthalpy at 298.15 K (Hartree): -425.425899
Free energy at 298.15 K (Hartree): -425.471926
Heat capacity at 298.15 K (cal/mol K): 37.98
Atomization energy at 0 K (kcal/mol): -2118.823044058
Atomization energy at 298.15 K (kcal/mol): -2132.9244263061
Atomization enthalpy at 298.15 K (kcal/mol): -2145.965318344
Atomization free energy at 298.15 K (kcal/mol): -1964.520463485