Molecule SMILES: CC1(C)C=CCC1C#C
Rotational constants A, B, C (GHz): 2.22819, 1.55076, 1.16022
Dipole moment mu (Debye): 0.5731
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1163.9194
Zero-point vibrational energy (Hartree): 0.180967
Internal energy at 0 K (Hartree): -349.941834
Internal energy at 298.15 K (Hartree): -349.932434
Enthalpy at 298.15 K (Hartree): -349.93149
Free energy at 298.15 K (Hartree): -349.975332
Heat capacity at 298.15 K (cal/mol K): 36.698
Atomization energy at 0 K (kcal/mol): -2081.83013349
Atomization energy at 298.15 K (kcal/mol): -2094.5968040951
Atomization enthalpy at 298.15 K (kcal/mol): -2106.451704123
Atomization free energy at 298.15 K (kcal/mol): -1940.480593695