Molecule SMILES: CC1C2C=CCC12C#C
Rotational constants A, B, C (GHz): 2.57608, 1.47747, 1.22285
Dipole moment mu (Debye): 0.8796
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1108.2037
Zero-point vibrational energy (Hartree): 0.158827
Internal energy at 0 K (Hartree): -348.724262
Internal energy at 298.15 K (Hartree): -348.715839
Enthalpy at 298.15 K (Hartree): -348.714895
Free energy at 298.15 K (Hartree): -348.756725
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1945.6443652561
Atomization energy at 298.15 K (kcal/mol): -1957.2470066661
Atomization enthalpy at 298.15 K (kcal/mol): -1967.915914684
Atomization free energy at 298.15 K (kcal/mol): -1817.0163154181