Molecule SMILES: NC1(CC1(N)C#N)C#C
Rotational constants A, B, C (GHz): 2.01319, 1.73672, 1.11032
Dipole moment mu (Debye): 5.2266
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1101.0751
Zero-point vibrational energy (Hartree): 0.122937
Internal energy at 0 K (Hartree): -396.876498
Internal energy at 298.15 K (Hartree): -396.867144
Enthalpy at 298.15 K (Hartree): -396.866199
Free energy at 298.15 K (Hartree): -396.910053
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1595.361311348
Atomization energy at 298.15 K (kcal/mol): -1603.71220112
Atomization enthalpy at 298.15 K (kcal/mol): -1612.601493614
Atomization free energy at 298.15 K (kcal/mol): -1486.550623239