Molecule SMILES: CC1(CO)CC(=O)CO1
Rotational constants A, B, C (GHz): 2.86486, 1.17939, 1.09917
Dipole moment mu (Debye): 1.191
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1186.3938
Zero-point vibrational energy (Hartree): 0.157556
Internal energy at 0 K (Hartree): -460.18739
Internal energy at 298.15 K (Hartree): -460.178355
Enthalpy at 298.15 K (Hartree): -460.177411
Free energy at 298.15 K (Hartree): -460.221235
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1826.2337951191
Atomization energy at 298.15 K (kcal/mol): -1837.4505184941
Atomization enthalpy at 298.15 K (kcal/mol): -1848.1194265121
Atomization free energy at 298.15 K (kcal/mol): -1697.7048917031