Molecule SMILES: CC1=CC(C)(OC1)C=O
Rotational constants A, B, C (GHz): 3.02259, 1.11958, 1.04061
Dipole moment mu (Debye): 3.4901
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1257.6424
Zero-point vibrational energy (Hartree): 0.156199
Internal energy at 0 K (Hartree): -423.050867
Internal energy at 298.15 K (Hartree): -423.041283
Enthalpy at 298.15 K (Hartree): -423.040339
Free energy at 298.15 K (Hartree): -423.085543
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1877.2402366751
Atomization energy at 298.15 K (kcal/mol): -1888.1130851181
Atomization enthalpy at 298.15 K (kcal/mol): -1898.7819931361
Atomization free energy at 298.15 K (kcal/mol): -1749.48881691