Molecule SMILES: CCC#CC#CC1CN1
Rotational constants A, B, C (GHz): 8.05195, 0.44401, 0.43545
Dipole moment mu (Debye): 2.0793
Isotropic polarizability alpha (Bohr^3): 105.83
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 2521.0839
Zero-point vibrational energy (Hartree): 0.146823
Internal energy at 0 K (Hartree): -364.74463
Internal energy at 298.15 K (Hartree): -364.734709
Enthalpy at 298.15 K (Hartree): -364.733765
Free energy at 298.15 K (Hartree): -364.782627
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1809.821297224
Atomization energy at 298.15 K (kcal/mol): -1819.5947498991
Atomization enthalpy at 298.15 K (kcal/mol): -1829.670661912
Atomization free energy at 298.15 K (kcal/mol): -1691.0432561591