Molecule SMILES: N#CC#CC1NC1C#N
Rotational constants A, B, C (GHz): 3.15182, 0.86841, 0.7108
Dipole moment mu (Debye): 7.4215
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1462.5533
Zero-point vibrational energy (Hartree): 0.077726
Internal energy at 0 K (Hartree): -394.488811
Internal energy at 298.15 K (Hartree): -394.480682
Enthalpy at 298.15 K (Hartree): -394.479738
Free energy at 298.15 K (Hartree): -394.522625
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1352.769469493
Atomization energy at 298.15 K (kcal/mol): -1358.334846814
Atomization enthalpy at 298.15 K (kcal/mol): -1364.852782797
Atomization free energy at 298.15 K (kcal/mol): -1270.863229759