Molecule SMILES: CC#CC1(CC1N)C#N
Rotational constants A, B, C (GHz): 1.99826, 1.21187, 0.85597
Dipole moment mu (Debye): 5.1501
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1390.7364
Zero-point vibrational energy (Hartree): 0.134176
Internal energy at 0 K (Hartree): -380.838686
Internal energy at 298.15 K (Hartree): -380.828519
Enthalpy at 298.15 K (Hartree): -380.827575
Free energy at 298.15 K (Hartree): -380.875514
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1720.2381123841
Atomization energy at 298.15 K (kcal/mol): -1728.968017592
Atomization enthalpy at 298.15 K (kcal/mol): -1738.4509336
Atomization free energy at 298.15 K (kcal/mol): -1607.1038872651