Molecule SMILES: CC1CC(CO)C(=O)O1
Rotational constants A, B, C (GHz): 3.33661, 1.12022, 0.89556
Dipole moment mu (Debye): 4.6905
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1307.9378
Zero-point vibrational energy (Hartree): 0.159802
Internal energy at 0 K (Hartree): -460.219616
Internal energy at 298.15 K (Hartree): -460.210903
Enthalpy at 298.15 K (Hartree): -460.209959
Free energy at 298.15 K (Hartree): -460.253235
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1846.4559001531
Atomization energy at 298.15 K (kcal/mol): -1857.874681426
Atomization enthalpy at 298.15 K (kcal/mol): -1868.5435894441
Atomization free energy at 298.15 K (kcal/mol): -1717.7851797031