Molecule SMILES: CCN(CC)C(=N)C#N
Rotational constants A, B, C (GHz): 1.95698, 1.37499, 0.91265
Dipole moment mu (Debye): 3.3666
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1340.8459
Zero-point vibrational energy (Hartree): 0.17012
Internal energy at 0 K (Hartree): -399.348158
Internal energy at 298.15 K (Hartree): -399.337757
Enthalpy at 298.15 K (Hartree): -399.336813
Free energy at 298.15 K (Hartree): -399.384268
Heat capacity at 298.15 K (cal/mol K): 36.721
Atomization energy at 0 K (kcal/mol): -1890.64696646
Atomization energy at 298.15 K (kcal/mol): -1901.8950652851
Atomization enthalpy at 298.15 K (kcal/mol): -1913.156969308
Atomization free energy at 298.15 K (kcal/mol): -1756.6976403021