Molecule SMILES: OC12C3CC1COCC23
Rotational constants A, B, C (GHz): 2.59297, 1.66446, 1.55853
Dipole moment mu (Debye): 1.1827
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 966.408
Zero-point vibrational energy (Hartree): 0.161228
Internal energy at 0 K (Hartree): -422.992656
Internal energy at 298.15 K (Hartree): -422.985255
Enthalpy at 298.15 K (Hartree): -422.98431
Free energy at 298.15 K (Hartree): -423.024014
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1840.7123102761
Atomization energy at 298.15 K (kcal/mol): -1852.9550108661
Atomization enthalpy at 298.15 K (kcal/mol): -1863.623291375
Atomization free energy at 298.15 K (kcal/mol): -1710.8788156491