Molecule SMILES: CC(O)C1(CO)CCC1
Rotational constants A, B, C (GHz): 1.76965, 1.59571, 1.10622
Dipole moment mu (Debye): 2.6212
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1242.2627
Zero-point vibrational energy (Hartree): 0.204319
Internal energy at 0 K (Hartree): -425.409898
Internal energy at 298.15 K (Hartree): -425.39956
Enthalpy at 298.15 K (Hartree): -425.398616
Free energy at 298.15 K (Hartree): -425.444889
Heat capacity at 298.15 K (cal/mol K): 38.971
Atomization energy at 0 K (kcal/mol): -2101.8501806261
Atomization energy at 298.15 K (kcal/mol): -2115.8040982591
Atomization enthalpy at 298.15 K (kcal/mol): -2128.844990297
Atomization free energy at 298.15 K (kcal/mol): -1947.5545026521