Molecule SMILES: CC#CC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.85747, 0.92474, 0.88213
Dipole moment mu (Debye): 2.0586
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1379.8602
Zero-point vibrational energy (Hartree): 0.147676
Internal energy at 0 K (Hartree): -364.722478
Internal energy at 298.15 K (Hartree): -364.714227
Enthalpy at 298.15 K (Hartree): -364.713283
Free energy at 298.15 K (Hartree): -364.757184
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1795.9207178561
Atomization energy at 298.15 K (kcal/mol): -1806.7421105611
Atomization enthalpy at 298.15 K (kcal/mol): -1816.818022574
Atomization free energy at 298.15 K (kcal/mol): -1675.0775446721