Molecule SMILES: CC1=CC(=O)OC1
Rotational constants A, B, C (GHz): 6.66772, 2.06592, 1.6088
Dipole moment mu (Debye): 5.3163
Isotropic polarizability alpha (Bohr^3): 57.16
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 736.1728
Zero-point vibrational energy (Hartree): 0.102151
Internal energy at 0 K (Hartree): -344.512144
Internal energy at 298.15 K (Hartree): -344.505822
Enthalpy at 298.15 K (Hartree): -344.504878
Free energy at 298.15 K (Hartree): -344.542367
Heat capacity at 298.15 K (cal/mol K): 22.714
Atomization energy at 0 K (kcal/mol): -1347.568047392
Atomization energy at 298.15 K (kcal/mol): -1355.1552587111
Atomization enthalpy at 298.15 K (kcal/mol): -1362.267445717
Atomization free energy at 298.15 K (kcal/mol): -1262.0184904041