Molecule SMILES: CC1(C#C)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.57601, 1.81722, 1.34851
Dipole moment mu (Debye): 0.5845
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1010.6886
Zero-point vibrational energy (Hartree): 0.15879
Internal energy at 0 K (Hartree): -348.683322
Internal energy at 298.15 K (Hartree): -348.675291
Enthalpy at 298.15 K (Hartree): -348.674347
Free energy at 298.15 K (Hartree): -348.715203
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1919.954146796
Atomization energy at 298.15 K (kcal/mol): -1931.8027717341
Atomization enthalpy at 298.15 K (kcal/mol): -1942.471679752
Atomization free energy at 298.15 K (kcal/mol): -1790.96088672