Molecule SMILES: O=C1CCCC1C#C
Rotational constants A, B, C (GHz): 2.72924, 2.04356, 1.45473
Dipole moment mu (Debye): 2.7981
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 898.7169
Zero-point vibrational energy (Hartree): 0.130123
Internal energy at 0 K (Hartree): -346.604398
Internal energy at 298.15 K (Hartree): -346.596788
Enthalpy at 298.15 K (Hartree): -346.595844
Free energy at 298.15 K (Hartree): -346.636606
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1637.943444579
Atomization energy at 298.15 K (kcal/mol): -1647.3893375561
Atomization enthalpy at 298.15 K (kcal/mol): -1656.279885068
Atomization free energy at 298.15 K (kcal/mol): -1531.397436451