Molecule SMILES: CCC1(C#N)C(N)C1N
Rotational constants A, B, C (GHz): 1.96947, 1.36288, 1.11733
Dipole moment mu (Debye): 4.3115
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1227.9948
Zero-point vibrational energy (Hartree): 0.171307
Internal energy at 0 K (Hartree): -399.322012
Internal energy at 298.15 K (Hartree): -399.311905
Enthalpy at 298.15 K (Hartree): -399.310961
Free energy at 298.15 K (Hartree): -399.356739
Heat capacity at 298.15 K (cal/mol K): 37.333
Atomization energy at 0 K (kcal/mol): -1874.240116146
Atomization energy at 298.15 K (kcal/mol): -1885.6727026171
Atomization enthalpy at 298.15 K (kcal/mol): -1896.93460664
Atomization free energy at 298.15 K (kcal/mol): -1739.422945041