Molecule SMILES: CC(O)C1=COC(C)=C1
Rotational constants A, B, C (GHz): 3.94527, 0.97773, 0.81287
Dipole moment mu (Debye): 1.8084
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1426.3021
Zero-point vibrational energy (Hartree): 0.158187
Internal energy at 0 K (Hartree): -423.06355
Internal energy at 298.15 K (Hartree): -423.05421
Enthalpy at 298.15 K (Hartree): -423.053266
Free energy at 298.15 K (Hartree): -423.098001
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1885.1989333221
Atomization energy at 298.15 K (kcal/mol): -1896.224893961
Atomization enthalpy at 298.15 K (kcal/mol): -1906.893801979
Atomization free energy at 298.15 K (kcal/mol): -1757.306324032