Molecule SMILES: O=CCNC(C#C)C#N
Rotational constants A, B, C (GHz): 2.74997, 0.83593, 0.66242
Dipole moment mu (Debye): 2.5995
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1578.6893
Zero-point vibrational energy (Hartree): 0.109453
Internal energy at 0 K (Hartree): -416.763285
Internal energy at 298.15 K (Hartree): -416.753555
Enthalpy at 298.15 K (Hartree): -416.752611
Free energy at 298.15 K (Hartree): -416.799322
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1536.590073426
Atomization energy at 298.15 K (kcal/mol): -1543.81646707
Atomization enthalpy at 298.15 K (kcal/mol): -1552.113391068
Atomization free energy at 298.15 K (kcal/mol): -1436.074426788