Molecule SMILES: C1CC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 3.4905, 1.95946, 1.31782
Dipole moment mu (Debye): 3.4766
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 904.6163
Zero-point vibrational energy (Hartree): 0.132469
Internal energy at 0 K (Hartree): -346.639983
Internal energy at 298.15 K (Hartree): -346.633069
Enthalpy at 298.15 K (Hartree): -346.632124
Free energy at 298.15 K (Hartree): -346.671318
Heat capacity at 298.15 K (cal/mol K): 26.328
Atomization energy at 0 K (kcal/mol): -1660.273352344
Atomization energy at 298.15 K (kcal/mol): -1670.155991585
Atomization enthalpy at 298.15 K (kcal/mol): -1679.0459115879
Atomization free energy at 298.15 K (kcal/mol): -1553.179528859