Molecule SMILES: OC1CCCC1CC#C
Rotational constants A, B, C (GHz): 3.10007, 1.03731, 0.86781
Dipole moment mu (Debye): 2.0788
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1383.3542
Zero-point vibrational energy (Hartree): 0.182093
Internal energy at 0 K (Hartree): -387.072596
Internal energy at 298.15 K (Hartree): -387.062946
Enthalpy at 298.15 K (Hartree): -387.062002
Free energy at 298.15 K (Hartree): -387.108279
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -2027.208612585
Atomization energy at 298.15 K (kcal/mol): -2039.817778431
Atomization enthalpy at 298.15 K (kcal/mol): -2051.672678459
Atomization free energy at 298.15 K (kcal/mol): -1886.974156283