Molecule SMILES: CN(C)C1(CC1N)C#N
Rotational constants A, B, C (GHz): 1.87618, 1.5775, 1.20872
Dipole moment mu (Debye): 4.2242
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1163.671
Zero-point vibrational energy (Hartree): 0.17021
Internal energy at 0 K (Hartree): -399.306837
Internal energy at 298.15 K (Hartree): -399.296888
Enthalpy at 298.15 K (Hartree): -399.295944
Free energy at 298.15 K (Hartree): -399.341075
Heat capacity at 298.15 K (cal/mol K): 36.899
Atomization energy at 0 K (kcal/mol): -1864.717667071
Atomization energy at 298.15 K (kcal/mol): -1876.2493999641
Atomization enthalpy at 298.15 K (kcal/mol): -1887.511303987
Atomization free energy at 298.15 K (kcal/mol): -1729.593644065