Molecule SMILES: C#CC1N=CNC1C#N
Rotational constants A, B, C (GHz): 2.18914, 1.8308, 1.12851
Dipole moment mu (Debye): 2.9989
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1035.2639
Zero-point vibrational energy (Hartree): 0.101507
Internal energy at 0 K (Hartree): -395.704917
Internal energy at 298.15 K (Hartree): -395.696933
Enthalpy at 298.15 K (Hartree): -395.695989
Free energy at 298.15 K (Hartree): -395.737884
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1488.035309533
Atomization energy at 298.15 K (kcal/mol): -1495.468781147
Atomization enthalpy at 298.15 K (kcal/mol): -1503.17270914
Atomization free energy at 298.15 K (kcal/mol): -1392.226607904