Molecule SMILES: C#CC1(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 2.23142, 2.00903, 1.20305
Dipole moment mu (Debye): 4.2789
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1002.3822
Zero-point vibrational energy (Hartree): 0.112338
Internal energy at 0 K (Hartree): -379.55367
Internal energy at 298.15 K (Hartree): -379.546095
Enthalpy at 298.15 K (Hartree): -379.545151
Free energy at 298.15 K (Hartree): -379.585555
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1541.730627154
Atomization energy at 298.15 K (kcal/mol): -1550.309930202
Atomization enthalpy at 298.15 K (kcal/mol): -1558.6068542
Atomization free energy at 298.15 K (kcal/mol): -1438.86558682