Molecule SMILES: CCN1CC(C1)(C#N)N
Rotational constants A, B, C (GHz): 3.40923, 0.92448, 0.85829
Dipole moment mu (Debye): 2.3971
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1435.951
Zero-point vibrational energy (Hartree): 0.170648
Internal energy at 0 K (Hartree): -399.311456
Internal energy at 298.15 K (Hartree): -399.301788
Enthalpy at 298.15 K (Hartree): -399.300843
Free energy at 298.15 K (Hartree): -399.346092
Heat capacity at 298.15 K (cal/mol K): 35.477
Atomization energy at 0 K (kcal/mol): -1867.616131142
Atomization energy at 298.15 K (kcal/mol): -1879.324194064
Atomization enthalpy at 298.15 K (kcal/mol): -1890.585470578
Atomization free energy at 298.15 K (kcal/mol): -1732.741856718