Molecule SMILES: O=CC1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.04384, 0.87316, 0.79747
Dipole moment mu (Debye): 2.269
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1394.8031
Zero-point vibrational energy (Hartree): 0.134601
Internal energy at 0 K (Hartree): -384.673271
Internal energy at 298.15 K (Hartree): -384.664595
Enthalpy at 298.15 K (Hartree): -384.663651
Free energy at 298.15 K (Hartree): -384.707593
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1777.313820988
Atomization energy at 298.15 K (kcal/mol): -1786.9799696241
Atomization enthalpy at 298.15 K (kcal/mol): -1796.462885632
Atomization free energy at 298.15 K (kcal/mol): -1662.967248481