Molecule SMILES: CCN1CC(N)C1C#N
Rotational constants A, B, C (GHz): 2.26861, 1.24777, 0.90236
Dipole moment mu (Debye): 5.0398
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1346.0678
Zero-point vibrational energy (Hartree): 0.170965
Internal energy at 0 K (Hartree): -399.31131
Internal energy at 298.15 K (Hartree): -399.301639
Enthalpy at 298.15 K (Hartree): -399.300695
Free energy at 298.15 K (Hartree): -399.346104
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1867.524514828
Atomization energy at 298.15 K (kcal/mol): -1879.2306952231
Atomization enthalpy at 298.15 K (kcal/mol): -1890.492599246
Atomization free energy at 298.15 K (kcal/mol): -1732.7493868261