Molecule SMILES: CC1C=C(C)CC1C#C
Rotational constants A, B, C (GHz): 2.91685, 1.15909, 0.91599
Dipole moment mu (Debye): 0.8505
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1343.2608
Zero-point vibrational energy (Hartree): 0.181276
Internal energy at 0 K (Hartree): -349.947302
Internal energy at 298.15 K (Hartree): -349.937742
Enthalpy at 298.15 K (Hartree): -349.936798
Free energy at 298.15 K (Hartree): -349.981317
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -2085.261352702
Atomization energy at 298.15 K (kcal/mol): -2097.9276218671
Atomization enthalpy at 298.15 K (kcal/mol): -2109.782521895
Atomization free energy at 298.15 K (kcal/mol): -1944.23623506