Molecule SMILES: O=C1CC=C2CCCC12
Rotational constants A, B, C (GHz): 2.96238, 1.51753, 1.061
Dipole moment mu (Debye): 2.7773
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1131.7841
Zero-point vibrational energy (Hartree): 0.161212
Internal energy at 0 K (Hartree): -385.93607
Internal energy at 298.15 K (Hartree): -385.928428
Enthalpy at 298.15 K (Hartree): -385.927484
Free energy at 298.15 K (Hartree): -385.968562
Heat capacity at 298.15 K (cal/mol K): 29.803
Atomization energy at 0 K (kcal/mol): -1941.879938765
Atomization energy at 298.15 K (kcal/mol): -1953.9720371951
Atomization enthalpy at 298.15 K (kcal/mol): -1964.640945213
Atomization free energy at 298.15 K (kcal/mol): -1813.0140630161