Molecule SMILES: CC1CCC2=C1CCC2
Rotational constants A, B, C (GHz): 2.61534, 1.4548, 1.00207
Dipole moment mu (Debye): 0.1216
Isotropic polarizability alpha (Bohr^3): 92.17
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1267.5989
Zero-point vibrational energy (Hartree): 0.208446
Internal energy at 0 K (Hartree): -351.195804
Internal energy at 298.15 K (Hartree): -351.187206
Enthalpy at 298.15 K (Hartree): -351.186262
Free energy at 298.15 K (Hartree): -351.228978
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -2240.8559743061
Atomization energy at 298.15 K (kcal/mol): -2255.9030126171
Atomization enthalpy at 298.15 K (kcal/mol): -2268.943904655
Atomization free energy at 298.15 K (kcal/mol): -2085.932159823