Molecule SMILES: CC(N)(C#N)C(N)C#C
Rotational constants A, B, C (GHz): 2.5877, 1.2411, 1.06097
Dipole moment mu (Debye): 5.3464
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1191.0771
Zero-point vibrational energy (Hartree): 0.145696
Internal energy at 0 K (Hartree): -398.091094
Internal energy at 298.15 K (Hartree): -398.080711
Enthalpy at 298.15 K (Hartree): -398.079767
Free energy at 298.15 K (Hartree): -398.125723
Heat capacity at 298.15 K (cal/mol K): 38.301
Atomization energy at 0 K (kcal/mol): -1729.679612798
Atomization energy at 298.15 K (kcal/mol): -1739.161901297
Atomization enthalpy at 298.15 K (kcal/mol): -1749.23781331
Atomization free energy at 298.15 K (kcal/mol): -1608.171907583