Molecule SMILES: CCC1COC(CO)O1
Rotational constants A, B, C (GHz): 2.24445, 1.37145, 1.08226
Dipole moment mu (Debye): 2.0968
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1232.5011
Zero-point vibrational energy (Hartree): 0.182223
Internal energy at 0 K (Hartree): -461.367635
Internal energy at 298.15 K (Hartree): -461.358132
Enthalpy at 298.15 K (Hartree): -461.357188
Free energy at 298.15 K (Hartree): -461.402543
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1938.9965349101
Atomization energy at 298.15 K (kcal/mol): -1951.6966895611
Atomization enthalpy at 298.15 K (kcal/mol): -1963.5515895891
Atomization free energy at 298.15 K (kcal/mol): -1797.763711789