Molecule SMILES: CCC1CCC1CC#C
Rotational constants A, B, C (GHz): 3.42065, 0.85224, 0.73199
Dipole moment mu (Debye): 0.8384
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1621.4959
Zero-point vibrational energy (Hartree): 0.204466
Internal energy at 0 K (Hartree): -351.118506
Internal energy at 298.15 K (Hartree): -351.108374
Enthalpy at 298.15 K (Hartree): -351.10743
Free energy at 298.15 K (Hartree): -351.153847
Heat capacity at 298.15 K (cal/mol K): 37.883
Atomization energy at 0 K (kcal/mol): -2192.3507836241
Atomization energy at 298.15 K (kcal/mol): -2206.4352231291
Atomization enthalpy at 298.15 K (kcal/mol): -2219.476115167
Atomization free energy at 298.15 K (kcal/mol): -2038.786781144