Molecule SMILES: C#CC1C2CC(C#C)N12
Rotational constants A, B, C (GHz): 2.14837, 1.8892, 1.24131
Dipole moment mu (Debye): 1.6206
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1024.686
Zero-point vibrational energy (Hartree): 0.12248
Internal energy at 0 K (Hartree): -363.485779
Internal energy at 298.15 K (Hartree): -363.477536
Enthalpy at 298.15 K (Hartree): -363.476591
Free energy at 298.15 K (Hartree): -363.51836
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1647.732584979
Atomization energy at 298.15 K (kcal/mol): -1656.7818922681
Atomization enthalpy at 298.15 K (kcal/mol): -1665.671184762
Atomization free energy at 298.15 K (kcal/mol): -1538.926916942