Molecule SMILES: CNCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.99154, 1.45948, 1.10594
Dipole moment mu (Debye): 5.5795
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1104.487
Zero-point vibrational energy (Hartree): 0.142361
Internal energy at 0 K (Hartree): -360.010719
Internal energy at 298.15 K (Hartree): -360.002139
Enthalpy at 298.15 K (Hartree): -360.001194
Free energy at 298.15 K (Hartree): -360.044192
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1583.091627871
Atomization energy at 298.15 K (kcal/mol): -1592.816134844
Atomization enthalpy at 298.15 K (kcal/mol): -1602.299050852
Atomization free energy at 298.15 K (kcal/mol): -1469.985640657