Molecule SMILES: CC(CO)CC1(O)CC1
Rotational constants A, B, C (GHz): 2.66314, 0.92204, 0.84016
Dipole moment mu (Debye): 2.3162
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1513.5576
Zero-point vibrational energy (Hartree): 0.202887
Internal energy at 0 K (Hartree): -425.405856
Internal energy at 298.15 K (Hartree): -425.394922
Enthalpy at 298.15 K (Hartree): -425.393978
Free energy at 298.15 K (Hartree): -425.44219
Heat capacity at 298.15 K (cal/mol K): 40.276
Atomization energy at 0 K (kcal/mol): -2099.3137892481
Atomization energy at 298.15 K (kcal/mol): -2112.893711517
Atomization enthalpy at 298.15 K (kcal/mol): -2125.934603555
Atomization free energy at 298.15 K (kcal/mol): -1945.860855861