Molecule SMILES: O=C1CCC1CCC#C
Rotational constants A, B, C (GHz): 3.90568, 0.8002, 0.70111
Dipole moment mu (Debye): 2.9102
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1598.4364
Zero-point vibrational energy (Hartree): 0.157036
Internal energy at 0 K (Hartree): -385.869454
Internal energy at 298.15 K (Hartree): -385.859999
Enthalpy at 298.15 K (Hartree): -385.859055
Free energy at 298.15 K (Hartree): -385.904623
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1900.0777992211
Atomization energy at 298.15 K (kcal/mol): -1911.032223834
Atomization enthalpy at 298.15 K (kcal/mol): -1921.701131852
Atomization free energy at 298.15 K (kcal/mol): -1772.8917650651