Molecule SMILES: C#CCCCC1CCC1
Rotational constants A, B, C (GHz): 5.71412, 0.55492, 0.52481
Dipole moment mu (Debye): 0.822
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 2120.6358
Zero-point vibrational energy (Hartree): 0.204646
Internal energy at 0 K (Hartree): -351.11847
Internal energy at 298.15 K (Hartree): -351.108338
Enthalpy at 298.15 K (Hartree): -351.107394
Free energy at 298.15 K (Hartree): -351.15468
Heat capacity at 298.15 K (cal/mol K): 37.26
Atomization energy at 0 K (kcal/mol): -2192.3281933
Atomization energy at 298.15 K (kcal/mol): -2206.4126328051
Atomization enthalpy at 298.15 K (kcal/mol): -2219.453524843
Atomization free energy at 298.15 K (kcal/mol): -2039.309496141