Molecule SMILES: C#CC12CC(C1)(N2)C#N
Rotational constants A, B, C (GHz): 6.26646, 0.94043, 0.93969
Dipole moment mu (Debye): 4.2515
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1226.6422
Zero-point vibrational energy (Hartree): 0.112668
Internal energy at 0 K (Hartree): -379.577299
Internal energy at 298.15 K (Hartree): -379.569573
Enthalpy at 298.15 K (Hartree): -379.568628
Free energy at 298.15 K (Hartree): -379.609477
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1556.558037315
Atomization energy at 298.15 K (kcal/mol): -1565.0425865041
Atomization enthalpy at 298.15 K (kcal/mol): -1573.338882993
Atomization free energy at 298.15 K (kcal/mol): -1453.8768571181