Molecule SMILES: CC1=CC2COCC1O2
Rotational constants A, B, C (GHz): 2.69688, 1.67622, 1.49917
Dipole moment mu (Debye): 1.1085
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 987.9734
Zero-point vibrational energy (Hartree): 0.161194
Internal energy at 0 K (Hartree): -423.028457
Internal energy at 298.15 K (Hartree): -423.021007
Enthalpy at 298.15 K (Hartree): -423.020063
Free energy at 298.15 K (Hartree): -423.060038
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1863.1777599851
Atomization energy at 298.15 K (kcal/mol): -1875.3897126341
Atomization enthalpy at 298.15 K (kcal/mol): -1886.058620652
Atomization free energy at 298.15 K (kcal/mol): -1733.4841998651