Molecule SMILES: CC1=CCOCC(=O)C1
Rotational constants A, B, C (GHz): 2.09679, 1.64792, 1.01831
Dipole moment mu (Debye): 3.0014
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1191.3355
Zero-point vibrational energy (Hartree): 0.15899
Internal energy at 0 K (Hartree): -423.040698
Internal energy at 298.15 K (Hartree): -423.031996
Enthalpy at 298.15 K (Hartree): -423.031052
Free energy at 298.15 K (Hartree): -423.074392
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1870.8590976541
Atomization energy at 298.15 K (kcal/mol): -1882.285409035
Atomization enthalpy at 298.15 K (kcal/mol): -1892.954317053
Atomization free energy at 298.15 K (kcal/mol): -1742.491464051