Molecule SMILES: C#CC1C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 3.59994, 1.46896, 1.43714
Dipole moment mu (Debye): 1.9266
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 977.0623
Zero-point vibrational energy (Hartree): 0.150248
Internal energy at 0 K (Hartree): -364.774125
Internal energy at 298.15 K (Hartree): -364.767295
Enthalpy at 298.15 K (Hartree): -364.766351
Free energy at 298.15 K (Hartree): -364.805081
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1828.3296751791
Atomization energy at 298.15 K (kcal/mol): -1840.0427581731
Atomization enthalpy at 298.15 K (kcal/mol): -1850.118670186
Atomization free energy at 298.15 K (kcal/mol): -1705.133343245