Molecule SMILES: CC1(CN1)C(C#C)C#C
Rotational constants A, B, C (GHz): 1.96503, 1.50019, 1.08468
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1192.5437
Zero-point vibrational energy (Hartree): 0.144362
Internal energy at 0 K (Hartree): -364.71306
Internal energy at 298.15 K (Hartree): -364.70335
Enthalpy at 298.15 K (Hartree): -364.702405
Free energy at 298.15 K (Hartree): -364.74743
Heat capacity at 298.15 K (cal/mol K): 36.367
Atomization energy at 0 K (kcal/mol): -1790.010838094
Atomization energy at 298.15 K (kcal/mol): -1799.9166951681
Atomization enthalpy at 298.15 K (kcal/mol): -1809.991979672
Atomization free energy at 298.15 K (kcal/mol): -1668.956821886