Molecule SMILES: OC1CC23COCC12O3
Rotational constants A, B, C (GHz): 2.94828, 1.61332, 1.39386
Dipole moment mu (Debye): 3.2208
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 966.6725
Zero-point vibrational energy (Hartree): 0.136123
Internal energy at 0 K (Hartree): -458.901459
Internal energy at 298.15 K (Hartree): -458.893969
Enthalpy at 298.15 K (Hartree): -458.893025
Free energy at 298.15 K (Hartree): -458.933209
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1647.1521391541
Atomization energy at 298.15 K (kcal/mol): -1657.5612584461
Atomization enthalpy at 298.15 K (kcal/mol): -1667.0441744541
Atomization free energy at 298.15 K (kcal/mol): -1530.679566155