Molecule SMILES: C#CC1CCCC1C#C
Rotational constants A, B, C (GHz): 2.14674, 1.5391, 1.0963
Dipole moment mu (Debye): 0.9879
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1172.0534
Zero-point vibrational energy (Hartree): 0.158562
Internal energy at 0 K (Hartree): -348.702073
Internal energy at 298.15 K (Hartree): -348.692958
Enthalpy at 298.15 K (Hartree): -348.692014
Free energy at 298.15 K (Hartree): -348.736181
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -1931.720568055
Atomization energy at 298.15 K (kcal/mol): -1942.888973237
Atomization enthalpy at 298.15 K (kcal/mol): -1953.557881255
Atomization free energy at 298.15 K (kcal/mol): -1804.124770522