Molecule SMILES: C#CC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.216, 1.73836, 1.18416
Dipole moment mu (Debye): 3.6689
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1041.6111
Zero-point vibrational energy (Hartree): 0.111885
Internal energy at 0 K (Hartree): -379.591916
Internal energy at 298.15 K (Hartree): -379.583899
Enthalpy at 298.15 K (Hartree): -379.582955
Free energy at 298.15 K (Hartree): -379.624423
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1565.7303363681
Atomization energy at 298.15 K (kcal/mol): -1574.032280438
Atomization enthalpy at 298.15 K (kcal/mol): -1582.329204436
Atomization free energy at 298.15 K (kcal/mol): -1463.255606632