Molecule SMILES: NC1C(N)C1(C#C)C#N
Rotational constants A, B, C (GHz): 2.04862, 1.42914, 1.19064
Dipole moment mu (Debye): 4.3447
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1122.1686
Zero-point vibrational energy (Hartree): 0.12295
Internal energy at 0 K (Hartree): -396.87678
Internal energy at 298.15 K (Hartree): -396.867006
Enthalpy at 298.15 K (Hartree): -396.866062
Free energy at 298.15 K (Hartree): -396.911129
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -1595.538268886
Atomization energy at 298.15 K (kcal/mol): -1603.625604878
Atomization enthalpy at 298.15 K (kcal/mol): -1612.515524881
Atomization free energy at 298.15 K (kcal/mol): -1487.225822923