Molecule SMILES: C#CC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.21868, 1.57366, 1.1056
Dipole moment mu (Debye): 4.7843
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1120.5464
Zero-point vibrational energy (Hartree): 0.136754
Internal energy at 0 K (Hartree): -380.845768
Internal energy at 298.15 K (Hartree): -380.836984
Enthalpy at 298.15 K (Hartree): -380.83604
Free energy at 298.15 K (Hartree): -380.880777
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1724.6821311221
Atomization energy at 298.15 K (kcal/mol): -1734.279881277
Atomization enthalpy at 298.15 K (kcal/mol): -1743.762797285
Atomization free energy at 298.15 K (kcal/mol): -1610.4064671321