Molecule SMILES: C#CC1(NCC=C1)C#N
Rotational constants A, B, C (GHz): 2.24014, 1.6063, 1.21221
Dipole moment mu (Debye): 3.34
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1060.0485
Zero-point vibrational energy (Hartree): 0.112176
Internal energy at 0 K (Hartree): -379.633221
Internal energy at 298.15 K (Hartree): -379.624931
Enthalpy at 298.15 K (Hartree): -379.623987
Free energy at 298.15 K (Hartree): -379.666144
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1591.649595613
Atomization energy at 298.15 K (kcal/mol): -1599.7802297261
Atomization enthalpy at 298.15 K (kcal/mol): -1608.077153724
Atomization free energy at 298.15 K (kcal/mol): -1489.435909621