Molecule SMILES: CCNC(C#N)C1CN1
Rotational constants A, B, C (GHz): 1.85802, 1.22617, 0.82163
Dipole moment mu (Debye): 2.8956
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1449.8377
Zero-point vibrational energy (Hartree): 0.171411
Internal energy at 0 K (Hartree): -399.303259
Internal energy at 298.15 K (Hartree): -399.293404
Enthalpy at 298.15 K (Hartree): -399.29246
Free energy at 298.15 K (Hartree): -399.338924
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -1862.472439869
Atomization energy at 298.15 K (kcal/mol): -1874.063158608
Atomization enthalpy at 298.15 K (kcal/mol): -1885.325062631
Atomization free energy at 298.15 K (kcal/mol): -1728.243872206