Molecule SMILES: CCCC1CC1C#C
Rotational constants A, B, C (GHz): 3.55698, 1.07696, 0.89636
Dipole moment mu (Debye): 0.8959
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1343.3951
Zero-point vibrational energy (Hartree): 0.175378
Internal energy at 0 K (Hartree): -311.832305
Internal energy at 298.15 K (Hartree): -311.823077
Enthalpy at 298.15 K (Hartree): -311.822133
Free energy at 298.15 K (Hartree): -311.866512
Heat capacity at 298.15 K (cal/mol K): 33.99
Atomization energy at 0 K (kcal/mol): -1916.947751177
Atomization energy at 298.15 K (kcal/mol): -1928.9331730771
Atomization enthalpy at 298.15 K (kcal/mol): -1940.195704609
Atomization free energy at 298.15 K (kcal/mol): -1785.170233668