Molecule SMILES: CC1NC1C(N)C#N
Rotational constants A, B, C (GHz): 3.64951, 1.35733, 1.10034
Dipole moment mu (Debye): 5.4645
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1085.8102
Zero-point vibrational energy (Hartree): 0.14236
Internal energy at 0 K (Hartree): -360.02066
Internal energy at 298.15 K (Hartree): -360.011879
Enthalpy at 298.15 K (Hartree): -360.010935
Free energy at 298.15 K (Hartree): -360.054291
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1589.32969484
Atomization energy at 298.15 K (kcal/mol): -1598.9280725041
Atomization enthalpy at 298.15 K (kcal/mol): -1608.411616021
Atomization free energy at 298.15 K (kcal/mol): -1476.322854048