Molecule SMILES: N#CC1CCC1C#N
Rotational constants A, B, C (GHz): 2.61334, 2.09485, 1.32501
Dipole moment mu (Debye): 6.4095
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.3212
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 902.4579
Zero-point vibrational energy (Hartree): 0.108326
Internal energy at 0 K (Hartree): -341.600395
Internal energy at 298.15 K (Hartree): -341.593042
Enthalpy at 298.15 K (Hartree): -341.592098
Free energy at 298.15 K (Hartree): -341.632499
Heat capacity at 298.15 K (cal/mol K): 26.176
Atomization energy at 0 K (kcal/mol): -1474.899036127
Atomization energy at 298.15 K (kcal/mol): -1482.7284659201
Atomization enthalpy at 298.15 K (kcal/mol): -1490.433021422
Atomization free energy at 298.15 K (kcal/mol): -1381.298538669