Molecule SMILES: C1CC23COCC12O3
Rotational constants A, B, C (GHz): 4.03309, 2.19037, 1.90375
Dipole moment mu (Debye): 2.5592
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 750.6316
Zero-point vibrational energy (Hartree): 0.131795
Internal energy at 0 K (Hartree): -383.687925
Internal energy at 298.15 K (Hartree): -383.68166
Enthalpy at 298.15 K (Hartree): -383.680716
Free energy at 298.15 K (Hartree): -383.718002
Heat capacity at 298.15 K (cal/mol K): 24.884
Atomization energy at 0 K (kcal/mol): -1553.6815360591
Atomization energy at 298.15 K (kcal/mol): -1563.9708011321
Atomization enthalpy at 298.15 K (kcal/mol): -1572.861348644
Atomization free energy at 298.15 K (kcal/mol): -1445.5422825801