Molecule SMILES: C#CC1CNC1CC#N
Rotational constants A, B, C (GHz): 2.90207, 1.08069, 0.85738
Dipole moment mu (Debye): 4.1676
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1319.6957
Zero-point vibrational energy (Hartree): 0.135719
Internal energy at 0 K (Hartree): -380.827205
Internal energy at 298.15 K (Hartree): -380.818314
Enthalpy at 298.15 K (Hartree): -380.817369
Free energy at 298.15 K (Hartree): -380.861509
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1713.033681555
Atomization energy at 298.15 K (kcal/mol): -1722.564288247
Atomization enthalpy at 298.15 K (kcal/mol): -1732.046576746
Atomization free energy at 298.15 K (kcal/mol): -1598.31562372