Molecule SMILES: CCC1CC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.14983, 1.04133, 0.83707
Dipole moment mu (Debye): 2.8313
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1423.0586
Zero-point vibrational energy (Hartree): 0.18266
Internal energy at 0 K (Hartree): -387.132877
Internal energy at 298.15 K (Hartree): -387.123801
Enthalpy at 298.15 K (Hartree): -387.122857
Free energy at 298.15 K (Hartree): -387.16718
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -2065.0354826141
Atomization energy at 298.15 K (kcal/mol): -2078.0048386261
Atomization enthalpy at 298.15 K (kcal/mol): -2089.859738654
Atomization free energy at 298.15 K (kcal/mol): -1923.935063892