Molecule SMILES: CC1OC(CO)C11CO1
Rotational constants A, B, C (GHz): 2.30502, 1.32835, 1.00914
Dipole moment mu (Debye): 2.4913
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1231.906
Zero-point vibrational energy (Hartree): 0.157287
Internal energy at 0 K (Hartree): -460.117672
Internal energy at 298.15 K (Hartree): -460.108486
Enthalpy at 298.15 K (Hartree): -460.107542
Free energy at 298.15 K (Hartree): -460.15203
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1782.4851226571
Atomization energy at 298.15 K (kcal/mol): -1793.6070921731
Atomization enthalpy at 298.15 K (kcal/mol): -1804.2760001911
Atomization free energy at 298.15 K (kcal/mol): -1654.278131358