Molecule SMILES: CC1=CC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.41056, 1.59701, 1.02816
Dipole moment mu (Debye): 5.0088
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1147.9523
Zero-point vibrational energy (Hartree): 0.13658
Internal energy at 0 K (Hartree): -421.87154
Internal energy at 298.15 K (Hartree): -421.863493
Enthalpy at 298.15 K (Hartree): -421.862549
Free energy at 298.15 K (Hartree): -421.904203
Heat capacity at 298.15 K (cal/mol K): 30.364
Atomization energy at 0 K (kcal/mol): -1765.053550146
Atomization energy at 298.15 K (kcal/mol): -1775.1137744341
Atomization enthalpy at 298.15 K (kcal/mol): -1784.5966904421
Atomization free energy at 298.15 K (kcal/mol): -1649.409916536