Molecule SMILES: CC(=O)CC1CC=CC1
Rotational constants A, B, C (GHz): 4.13289, 0.87131, 0.7833
Dipole moment mu (Debye): 2.4901
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1512.918
Zero-point vibrational energy (Hartree): 0.181488
Internal energy at 0 K (Hartree): -387.129878
Internal energy at 298.15 K (Hartree): -387.120406
Enthalpy at 298.15 K (Hartree): -387.119462
Free energy at 298.15 K (Hartree): -387.165589
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -2063.1535831231
Atomization energy at 298.15 K (kcal/mol): -2075.874445571
Atomization enthalpy at 298.15 K (kcal/mol): -2087.729345599
Atomization free energy at 298.15 K (kcal/mol): -1922.936697073