Molecule SMILES: N#CCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.2354, 1.36033, 0.88467
Dipole moment mu (Debye): 1.4526
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1246.3565
Zero-point vibrational energy (Hartree): 0.123723
Internal energy at 0 K (Hartree): -396.917306
Internal energy at 298.15 K (Hartree): -396.908426
Enthalpy at 298.15 K (Hartree): -396.907482
Free energy at 298.15 K (Hartree): -396.951694
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1620.96869862
Atomization energy at 298.15 K (kcal/mol): -1629.6170276581
Atomization enthalpy at 298.15 K (kcal/mol): -1638.506947661
Atomization free energy at 298.15 K (kcal/mol): -1512.680725508