Molecule SMILES: N#CC1CC(C1)C#N
Rotational constants A, B, C (GHz): 7.12772, 1.05912, 1.03752
Dipole moment mu (Debye): 1.9867
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.3227
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1086.3669
Zero-point vibrational energy (Hartree): 0.108433
Internal energy at 0 K (Hartree): -341.603965
Internal energy at 298.15 K (Hartree): -341.596632
Enthalpy at 298.15 K (Hartree): -341.595688
Free energy at 298.15 K (Hartree): -341.636169
Heat capacity at 298.15 K (cal/mol K): 26.106
Atomization energy at 0 K (kcal/mol): -1477.139243257
Atomization energy at 298.15 K (kcal/mol): -1484.98122323
Atomization enthalpy at 298.15 K (kcal/mol): -1492.685778732
Atomization free energy at 298.15 K (kcal/mol): -1383.601496699