Molecule SMILES: NCC(N)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.29697, 1.29556, 1.03324
Dipole moment mu (Debye): 4.089
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1246.9068
Zero-point vibrational energy (Hartree): 0.171397
Internal energy at 0 K (Hartree): -399.311885
Internal energy at 298.15 K (Hartree): -399.302051
Enthalpy at 298.15 K (Hartree): -399.301107
Free energy at 298.15 K (Hartree): -399.346362
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -1867.885332503
Atomization energy at 298.15 K (kcal/mol): -1879.489228931
Atomization enthalpy at 298.15 K (kcal/mol): -1890.751132954
Atomization free energy at 298.15 K (kcal/mol): -1732.911284148