Molecule SMILES: CCC1=CCCCCC1
Rotational constants A, B, C (GHz): 2.9082, 1.04765, 0.84729
Dipole moment mu (Debye): 0.2479
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1496.8366
Zero-point vibrational energy (Hartree): 0.231051
Internal energy at 0 K (Hartree): -352.383499
Internal energy at 298.15 K (Hartree): -352.374017
Enthalpy at 298.15 K (Hartree): -352.373073
Free energy at 298.15 K (Hartree): -352.417668
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -2358.293656147
Atomization energy at 298.15 K (kcal/mol): -2374.5630819901
Atomization enthalpy at 298.15 K (kcal/mol): -2388.789966038
Atomization free energy at 298.15 K (kcal/mol): -2190.623251347