Molecule SMILES: CC(O)C(C)CC1CO1
Rotational constants A, B, C (GHz): 2.72288, 0.8829, 0.78963
Dipole moment mu (Debye): 1.6856
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1569.3169
Zero-point vibrational energy (Hartree): 0.203151
Internal energy at 0 K (Hartree): -425.406791
Internal energy at 298.15 K (Hartree): -425.395986
Enthalpy at 298.15 K (Hartree): -425.395042
Free energy at 298.15 K (Hartree): -425.443595
Heat capacity at 298.15 K (cal/mol K): 39.139
Atomization energy at 0 K (kcal/mol): -2099.9005101631
Atomization energy at 298.15 K (kcal/mol): -2113.561381093
Atomization enthalpy at 298.15 K (kcal/mol): -2126.602273131
Atomization free energy at 298.15 K (kcal/mol): -1946.742506006