Molecule SMILES: CC1=CC(=O)CC=CC1
Rotational constants A, B, C (GHz): 2.26828, 1.56196, 0.98712
Dipole moment mu (Debye): 3.8769
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1212.4013
Zero-point vibrational energy (Hartree): 0.159573
Internal energy at 0 K (Hartree): -385.926844
Internal energy at 298.15 K (Hartree): -385.918379
Enthalpy at 298.15 K (Hartree): -385.917435
Free energy at 298.15 K (Hartree): -385.959963
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1936.0905407311
Atomization energy at 298.15 K (kcal/mol): -1947.6661992541
Atomization enthalpy at 298.15 K (kcal/mol): -1958.335107272
Atomization free energy at 298.15 K (kcal/mol): -1807.6181131251