Molecule SMILES: N#CC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.39006, 0.97402, 0.92131
Dipole moment mu (Debye): 0.3247
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.3248
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1256.82
Zero-point vibrational energy (Hartree): 0.138213
Internal energy at 0 K (Hartree): -380.919033
Internal energy at 298.15 K (Hartree): -380.910753
Enthalpy at 298.15 K (Hartree): -380.909809
Free energy at 298.15 K (Hartree): -380.95366
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1770.656578007
Atomization energy at 298.15 K (kcal/mol): -1780.5705926981
Atomization enthalpy at 298.15 K (kcal/mol): -1790.053508706
Atomization free energy at 298.15 K (kcal/mol): -1656.141205579