Molecule SMILES: CNC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 2.71296, 0.92207, 0.75216
Dipole moment mu (Debye): 3.1198
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1541.5
Zero-point vibrational energy (Hartree): 0.171235
Internal energy at 0 K (Hartree): -399.296946
Internal energy at 298.15 K (Hartree): -399.287097
Enthalpy at 298.15 K (Hartree): -399.286153
Free energy at 298.15 K (Hartree): -399.332684
Heat capacity at 298.15 K (cal/mol K): 35.034
Atomization energy at 0 K (kcal/mol): -1858.510975552
Atomization energy at 298.15 K (kcal/mol): -1870.1054593451
Atomization enthalpy at 298.15 K (kcal/mol): -1881.367363368
Atomization free energy at 298.15 K (kcal/mol): -1724.328216046