Molecule SMILES: N#CC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 4.77977, 0.89515, 0.78125
Dipole moment mu (Debye): 3.0376
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1362.0083
Zero-point vibrational energy (Hartree): 0.114285
Internal energy at 0 K (Hartree): -379.718664
Internal energy at 298.15 K (Hartree): -379.710732
Enthalpy at 298.15 K (Hartree): -379.709788
Free energy at 298.15 K (Hartree): -379.751741
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1645.2658471
Atomization energy at 298.15 K (kcal/mol): -1653.6211294351
Atomization enthalpy at 298.15 K (kcal/mol): -1661.918053433
Atomization free energy at 298.15 K (kcal/mol): -1543.148797494