Molecule SMILES: CC1(CN1)C#CC1CN1
Rotational constants A, B, C (GHz): 4.17723, 0.70919, 0.66321
Dipole moment mu (Debye): 2.2893
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1743.5563
Zero-point vibrational energy (Hartree): 0.159143
Internal energy at 0 K (Hartree): -381.986154
Internal energy at 298.15 K (Hartree): -381.976766
Enthalpy at 298.15 K (Hartree): -381.975822
Free energy at 298.15 K (Hartree): -382.022121
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1812.432989682
Atomization energy at 298.15 K (kcal/mol): -1823.4288298891
Atomization enthalpy at 298.15 K (kcal/mol): -1834.097737907
Atomization free energy at 298.15 K (kcal/mol): -1685.3875175421