Molecule SMILES: CC1(CC(O1)C=O)C=O
Rotational constants A, B, C (GHz): 2.82853, 1.13413, 0.94875
Dipole moment mu (Debye): 3.2563
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1251.9087
Zero-point vibrational energy (Hartree): 0.131841
Internal energy at 0 K (Hartree): -458.961479
Internal energy at 298.15 K (Hartree): -458.952083
Enthalpy at 298.15 K (Hartree): -458.951139
Free energy at 298.15 K (Hartree): -458.996903
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1684.8152293341
Atomization energy at 298.15 K (kcal/mol): -1694.028316472
Atomization enthalpy at 298.15 K (kcal/mol): -1703.5112324801
Atomization free energy at 298.15 K (kcal/mol): -1570.648124401