Molecule SMILES: CCNC(CC#N)C#N
Rotational constants A, B, C (GHz): 1.70252, 1.21051, 0.73826
Dipole moment mu (Debye): 1.0804
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1503.9672
Zero-point vibrational energy (Hartree): 0.146797
Internal energy at 0 K (Hartree): -398.146959
Internal energy at 298.15 K (Hartree): -398.136913
Enthalpy at 298.15 K (Hartree): -398.135969
Free energy at 298.15 K (Hartree): -398.182952
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1764.735403083
Atomization energy at 298.15 K (kcal/mol): -1774.429162115
Atomization enthalpy at 298.15 K (kcal/mol): -1784.505074128
Atomization free energy at 298.15 K (kcal/mol): -1644.083620144