Molecule SMILES: C#CC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.45029, 2.19454, 1.40502
Dipole moment mu (Debye): 3.1594
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 889.1891
Zero-point vibrational energy (Hartree): 0.106958
Internal energy at 0 K (Hartree): -341.527804
Internal energy at 298.15 K (Hartree): -341.52014
Enthalpy at 298.15 K (Hartree): -341.519196
Free energy at 298.15 K (Hartree): -341.559818
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1429.347530308
Atomization energy at 298.15 K (kcal/mol): -1436.9818048021
Atomization enthalpy at 298.15 K (kcal/mol): -1444.686360304
Atomization free energy at 298.15 K (kcal/mol): -1335.6905570401