Molecule SMILES: CC#CC1(CC#N)CN1
Rotational constants A, B, C (GHz): 1.83086, 1.27311, 0.83662
Dipole moment mu (Debye): 4.7326
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1403.9162
Zero-point vibrational energy (Hartree): 0.134511
Internal energy at 0 K (Hartree): -380.836063
Internal energy at 298.15 K (Hartree): -380.826243
Enthalpy at 298.15 K (Hartree): -380.825299
Free energy at 298.15 K (Hartree): -380.872886
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1718.5921562771
Atomization energy at 298.15 K (kcal/mol): -1727.5398071081
Atomization enthalpy at 298.15 K (kcal/mol): -1737.022723116
Atomization free energy at 298.15 K (kcal/mol): -1605.4547936131