Molecule SMILES: CCC(O)C1OC1CO
Rotational constants A, B, C (GHz): 3.15196, 0.77327, 0.7454
Dipole moment mu (Debye): 2.2339
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1644.028
Zero-point vibrational energy (Hartree): 0.179796
Internal energy at 0 K (Hartree): -461.33343
Internal energy at 298.15 K (Hartree): -461.322761
Enthalpy at 298.15 K (Hartree): -461.321817
Free energy at 298.15 K (Hartree): -461.370243
Heat capacity at 298.15 K (cal/mol K): 37.896
Atomization energy at 0 K (kcal/mol): -1917.5325895651
Atomization energy at 298.15 K (kcal/mol): -1929.5010687221
Atomization enthalpy at 298.15 K (kcal/mol): -1941.3559687501
Atomization free energy at 298.15 K (kcal/mol): -1777.495171089