Molecule SMILES: OC12C3CC1COC23
Rotational constants A, B, C (GHz): 3.25492, 2.29631, 2.09968
Dipole moment mu (Debye): 1.0367
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 737.2545
Zero-point vibrational energy (Hartree): 0.131864
Internal energy at 0 K (Hartree): -383.69861
Internal energy at 298.15 K (Hartree): -383.692257
Enthalpy at 298.15 K (Hartree): -383.691313
Free energy at 298.15 K (Hartree): -383.72868
Heat capacity at 298.15 K (cal/mol K): 25.67
Atomization energy at 0 K (kcal/mol): -1560.386469724
Atomization energy at 298.15 K (kcal/mol): -1570.6205140051
Atomization enthalpy at 298.15 K (kcal/mol): -1579.511061517
Atomization free energy at 298.15 K (kcal/mol): -1452.242823682