Molecule SMILES: CNC(C#N)C(C)C#N
Rotational constants A, B, C (GHz): 2.1845, 1.26598, 0.85381
Dipole moment mu (Debye): 5.8386
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1344.9008
Zero-point vibrational energy (Hartree): 0.146616
Internal energy at 0 K (Hartree): -398.145556
Internal energy at 298.15 K (Hartree): -398.135351
Enthalpy at 298.15 K (Hartree): -398.134407
Free energy at 298.15 K (Hartree): -398.181228
Heat capacity at 298.15 K (cal/mol K): 35.41
Atomization energy at 0 K (kcal/mol): -1763.855007956
Atomization energy at 298.15 K (kcal/mol): -1773.4489930571
Atomization enthalpy at 298.15 K (kcal/mol): -1783.52490507
Atomization free energy at 298.15 K (kcal/mol): -1643.001794628