Molecule SMILES: C1CCCC=CCCC1
Rotational constants A, B, C (GHz): 1.79546, 1.70925, 1.0355
Dipole moment mu (Debye): 0.2479
Isotropic polarizability alpha (Bohr^3): 93.99
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1284.4634
Zero-point vibrational energy (Hartree): 0.232187
Internal energy at 0 K (Hartree): -352.368285
Internal energy at 298.15 K (Hartree): -352.35934
Enthalpy at 298.15 K (Hartree): -352.358396
Free energy at 298.15 K (Hartree): -352.401426
Heat capacity at 298.15 K (cal/mol K): 35.972
Atomization energy at 0 K (kcal/mol): -2348.7467342211
Atomization energy at 298.15 K (kcal/mol): -2365.3531323971
Atomization enthalpy at 298.15 K (kcal/mol): -2379.580016445
Atomization free energy at 298.15 K (kcal/mol): -2180.4312501691