Molecule SMILES: CC1OC2C(O)C12O
Rotational constants A, B, C (GHz): 2.38496, 2.29049, 1.78787
Dipole moment mu (Debye): 1.1463
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 829.7037
Zero-point vibrational energy (Hartree): 0.128744
Internal energy at 0 K (Hartree): -420.820429
Internal energy at 298.15 K (Hartree): -420.812585
Enthalpy at 298.15 K (Hartree): -420.811641
Free energy at 298.15 K (Hartree): -420.85201
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1500.1531358321
Atomization energy at 298.15 K (kcal/mol): -1509.450936685
Atomization enthalpy at 298.15 K (kcal/mol): -1518.341484197
Atomization free energy at 298.15 K (kcal/mol): -1392.701632217