Molecule SMILES: O=C1CC2CC=CCC12
Rotational constants A, B, C (GHz): 2.60634, 1.6374, 1.28334
Dipole moment mu (Debye): 2.8303
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1041.8336
Zero-point vibrational energy (Hartree): 0.160695
Internal energy at 0 K (Hartree): -385.915585
Internal energy at 298.15 K (Hartree): -385.907884
Enthalpy at 298.15 K (Hartree): -385.906939
Free energy at 298.15 K (Hartree): -385.948262
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1929.0254169001
Atomization energy at 298.15 K (kcal/mol): -1941.0804922991
Atomization enthalpy at 298.15 K (kcal/mol): -1951.748772808
Atomization free energy at 298.15 K (kcal/mol): -1800.2756303161