Molecule SMILES: C#CC12CC1C(N2)C#N
Rotational constants A, B, C (GHz): 3.29548, 1.14303, 0.98284
Dipole moment mu (Debye): 4.7336
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1190.253
Zero-point vibrational energy (Hartree): 0.112132
Internal energy at 0 K (Hartree): -379.59857
Internal energy at 298.15 K (Hartree): -379.590614
Enthalpy at 298.15 K (Hartree): -379.58967
Free energy at 298.15 K (Hartree): -379.6312
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1569.9057812541
Atomization energy at 298.15 K (kcal/mol): -1578.2460033731
Atomization enthalpy at 298.15 K (kcal/mol): -1586.542927371
Atomization free energy at 298.15 K (kcal/mol): -1467.5082351251