Molecule SMILES: C#CC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 3.79773, 1.34177, 1.28511
Dipole moment mu (Debye): 1.0263
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1031.493
Zero-point vibrational energy (Hartree): 0.135702
Internal energy at 0 K (Hartree): -347.412093
Internal energy at 298.15 K (Hartree): -347.404932
Enthalpy at 298.15 K (Hartree): -347.403988
Free energy at 298.15 K (Hartree): -347.443523
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1750.0981281491
Atomization energy at 298.15 K (kcal/mol): -1760.715580429
Atomization enthalpy at 298.15 K (kcal/mol): -1770.198496437
Atomization free energy at 298.15 K (kcal/mol): -1634.1928232861