Molecule SMILES: CC1C=CCOCC1=O
Rotational constants A, B, C (GHz): 2.47955, 1.5373, 1.09896
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1143.6773
Zero-point vibrational energy (Hartree): 0.15912
Internal energy at 0 K (Hartree): -423.045841
Internal energy at 298.15 K (Hartree): -423.03732
Enthalpy at 298.15 K (Hartree): -423.036376
Free energy at 298.15 K (Hartree): -423.07901
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1874.0863764411
Atomization energy at 298.15 K (kcal/mol): -1885.6262669511
Atomization enthalpy at 298.15 K (kcal/mol): -1896.2951749691
Atomization free energy at 298.15 K (kcal/mol): -1745.389300613