Molecule SMILES: C#CC12CC(C#N)C1N2
Rotational constants A, B, C (GHz): 5.77112, 0.96759, 0.9114
Dipole moment mu (Debye): 3.5877
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1234.418
Zero-point vibrational energy (Hartree): 0.112386
Internal energy at 0 K (Hartree): -379.606344
Internal energy at 298.15 K (Hartree): -379.598372
Enthalpy at 298.15 K (Hartree): -379.597428
Free energy at 298.15 K (Hartree): -379.639016
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1574.78403622
Atomization energy at 298.15 K (kcal/mol): -1583.1142181951
Atomization enthalpy at 298.15 K (kcal/mol): -1591.411142193
Atomization free energy at 298.15 K (kcal/mol): -1472.4128454691