Molecule SMILES: CC1CCC1CCC#C
Rotational constants A, B, C (GHz): 3.73425, 0.73788, 0.66147
Dipole moment mu (Debye): 0.8964
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1754.9045
Zero-point vibrational energy (Hartree): 0.20447
Internal energy at 0 K (Hartree): -351.118614
Internal energy at 298.15 K (Hartree): -351.108495
Enthalpy at 298.15 K (Hartree): -351.107551
Free energy at 298.15 K (Hartree): -351.154119
Heat capacity at 298.15 K (cal/mol K): 37.864
Atomization energy at 0 K (kcal/mol): -2192.418554596
Atomization energy at 298.15 K (kcal/mol): -2206.5111517181
Atomization enthalpy at 298.15 K (kcal/mol): -2219.552043756
Atomization free energy at 298.15 K (kcal/mol): -2038.957463592