Molecule SMILES: CC(O)C(=O)C1CC1O
Rotational constants A, B, C (GHz): 3.04565, 1.01893, 0.9662
Dipole moment mu (Debye): 2.9524
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1314.0173
Zero-point vibrational energy (Hartree): 0.157046
Internal energy at 0 K (Hartree): -460.169127
Internal energy at 298.15 K (Hartree): -460.159685
Enthalpy at 298.15 K (Hartree): -460.158741
Free energy at 298.15 K (Hartree): -460.203738
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -1814.7735982521
Atomization energy at 298.15 K (kcal/mol): -1825.7349254641
Atomization enthalpy at 298.15 K (kcal/mol): -1836.4038334821
Atomization free energy at 298.15 K (kcal/mol): -1686.72536673