Molecule SMILES: CC1(CO1)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.57074, 1.14395, 0.99409
Dipole moment mu (Debye): 4.2863
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1196.4118
Zero-point vibrational energy (Hartree): 0.134326
Internal energy at 0 K (Hartree): -458.970428
Internal energy at 298.15 K (Hartree): -458.962009
Enthalpy at 298.15 K (Hartree): -458.961065
Free energy at 298.15 K (Hartree): -459.003951
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1690.4308073751
Atomization energy at 298.15 K (kcal/mol): -1700.2569708061
Atomization enthalpy at 298.15 K (kcal/mol): -1709.739886814
Atomization free energy at 298.15 K (kcal/mol): -1575.070807833