Molecule SMILES: CC12CC3C1C(C#C)N23
Rotational constants A, B, C (GHz): 3.37832, 1.4895, 1.19194
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1058.7034
Zero-point vibrational energy (Hartree): 0.146394
Internal energy at 0 K (Hartree): -364.684233
Internal energy at 298.15 K (Hartree): -364.676309
Enthalpy at 298.15 K (Hartree): -364.675365
Free energy at 298.15 K (Hartree): -364.716216
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1771.9216361511
Atomization energy at 298.15 K (kcal/mol): -1782.9482242991
Atomization enthalpy at 298.15 K (kcal/mol): -1793.024136312
Atomization free energy at 298.15 K (kcal/mol): -1649.36975596