Molecule SMILES: OC12CC3COCC1C23
Rotational constants A, B, C (GHz): 3.1003, 1.58466, 1.33118
Dipole moment mu (Debye): 0.4742
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1002.8048
Zero-point vibrational energy (Hartree): 0.161337
Internal energy at 0 K (Hartree): -422.993965
Internal energy at 298.15 K (Hartree): -422.98664
Enthalpy at 298.15 K (Hartree): -422.985696
Free energy at 298.15 K (Hartree): -423.025228
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1841.5337195571
Atomization energy at 298.15 K (kcal/mol): -1853.8241108311
Atomization enthalpy at 298.15 K (kcal/mol): -1864.493018849
Atomization free energy at 298.15 K (kcal/mol): -1711.640611575