Molecule SMILES: CCNC(CNC)C#N
Rotational constants A, B, C (GHz): 1.73166, 1.01135, 0.67273
Dipole moment mu (Debye): 4.6779
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1733.3639
Zero-point vibrational energy (Hartree): 0.193667
Internal energy at 0 K (Hartree): -400.522883
Internal energy at 298.15 K (Hartree): -400.511926
Enthalpy at 298.15 K (Hartree): -400.510982
Free energy at 298.15 K (Hartree): -400.559821
Heat capacity at 298.15 K (cal/mol K): 38.295
Atomization energy at 0 K (kcal/mol): -1999.945856571
Atomization energy at 298.15 K (kcal/mol): -2012.6221658801
Atomization enthalpy at 298.15 K (kcal/mol): -2025.070061913
Atomization free energy at 298.15 K (kcal/mol): -1853.145146093