Molecule SMILES: OC12CC3COC1C23
Rotational constants A, B, C (GHz): 4.22132, 2.08408, 1.7931
Dipole moment mu (Debye): 0.6499
Isotropic polarizability alpha (Bohr^3): 63.04
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 763.3759
Zero-point vibrational energy (Hartree): 0.131899
Internal energy at 0 K (Hartree): -383.701942
Internal energy at 298.15 K (Hartree): -383.695646
Enthalpy at 298.15 K (Hartree): -383.694702
Free energy at 298.15 K (Hartree): -383.731939
Heat capacity at 298.15 K (cal/mol K): 25.61
Atomization energy at 0 K (kcal/mol): -1562.477329712
Atomization energy at 298.15 K (kcal/mol): -1572.747142006
Atomization enthalpy at 298.15 K (kcal/mol): -1581.637689518
Atomization free energy at 298.15 K (kcal/mol): -1454.2878755131