Molecule SMILES: CCC1(CO1)C(O)CO
Rotational constants A, B, C (GHz): 2.77381, 1.07641, 0.85509
Dipole moment mu (Debye): 2.6021
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1397.5006
Zero-point vibrational energy (Hartree): 0.181018
Internal energy at 0 K (Hartree): -461.33937
Internal energy at 298.15 K (Hartree): -461.329515
Enthalpy at 298.15 K (Hartree): -461.328571
Free energy at 298.15 K (Hartree): -461.374123
Heat capacity at 298.15 K (cal/mol K): 36.981
Atomization energy at 0 K (kcal/mol): -1921.2599930251
Atomization energy at 298.15 K (kcal/mol): -1933.739264508
Atomization enthalpy at 298.15 K (kcal/mol): -1945.5941645361
Atomization free energy at 298.15 K (kcal/mol): -1779.929906009