Molecule SMILES: C#CC12CC3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.89525, 1.61192, 1.40891
Dipole moment mu (Debye): 1.9112
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 926.7864
Zero-point vibrational energy (Hartree): 0.124933
Internal energy at 0 K (Hartree): -363.484213
Internal energy at 298.15 K (Hartree): -363.47764
Enthalpy at 298.15 K (Hartree): -363.476696
Free energy at 298.15 K (Hartree): -363.514887
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1646.7499058851
Atomization energy at 298.15 K (kcal/mol): -1656.8471532041
Atomization enthalpy at 298.15 K (kcal/mol): -1665.737073207
Atomization free energy at 298.15 K (kcal/mol): -1536.7475781851