Molecule SMILES: OC1(CCC=C1)C#C
Rotational constants A, B, C (GHz): 3.23787, 1.74144, 1.5893
Dipole moment mu (Debye): 1.1301
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 887.3043
Zero-point vibrational energy (Hartree): 0.129458
Internal energy at 0 K (Hartree): -346.575629
Internal energy at 298.15 K (Hartree): -346.567772
Enthalpy at 298.15 K (Hartree): -346.566827
Free energy at 298.15 K (Hartree): -346.607648
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1619.890638158
Atomization energy at 298.15 K (kcal/mol): -1629.181536412
Atomization enthalpy at 298.15 K (kcal/mol): -1638.071456415
Atomization free energy at 298.15 K (kcal/mol): -1513.226030829