Molecule SMILES: CCC1CC(CO)O1
Rotational constants A, B, C (GHz): 3.58485, 1.23273, 1.05082
Dipole moment mu (Debye): 2.5687
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1195.2419
Zero-point vibrational energy (Hartree): 0.176536
Internal energy at 0 K (Hartree): -386.127953
Internal energy at 298.15 K (Hartree): -386.119076
Enthalpy at 298.15 K (Hartree): -386.118132
Free energy at 298.15 K (Hartree): -386.162097
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1829.1178264831
Atomization energy at 298.15 K (kcal/mol): -1841.3222490241
Atomization enthalpy at 298.15 K (kcal/mol): -1852.584780556
Atomization free energy at 298.15 K (kcal/mol): -1696.7887285631