Molecule SMILES: CC12COC3OC1CC23
Rotational constants A, B, C (GHz): 2.53058, 2.20078, 1.57637
Dipole moment mu (Debye): 2.6002
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 908.0816
Zero-point vibrational energy (Hartree): 0.161869
Internal energy at 0 K (Hartree): -423.01572
Internal energy at 298.15 K (Hartree): -423.008932
Enthalpy at 298.15 K (Hartree): -423.007988
Free energy at 298.15 K (Hartree): -423.046409
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1855.185177852
Atomization energy at 298.15 K (kcal/mol): -1867.812541459
Atomization enthalpy at 298.15 K (kcal/mol): -1878.481449477
Atomization free energy at 298.15 K (kcal/mol): -1724.931879704