Molecule SMILES: C#CCN=C1CN=CN1
Rotational constants A, B, C (GHz): 3.62614, 1.1464, 0.92896
Dipole moment mu (Debye): 2.8061
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1224.1803
Zero-point vibrational energy (Hartree): 0.124333
Internal energy at 0 K (Hartree): -396.909842
Internal energy at 298.15 K (Hartree): -396.901448
Enthalpy at 298.15 K (Hartree): -396.900504
Free energy at 298.15 K (Hartree): -396.943354
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1616.2849714441
Atomization energy at 298.15 K (kcal/mol): -1625.2382698561
Atomization enthalpy at 298.15 K (kcal/mol): -1634.128189859
Atomization free energy at 298.15 K (kcal/mol): -1507.447300448