Molecule SMILES: C#CC12CC3CC(C1)N23
Rotational constants A, B, C (GHz): 3.93559, 1.42455, 1.25615
Dipole moment mu (Debye): 1.8874
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1029.761
Zero-point vibrational energy (Hartree): 0.148671
Internal energy at 0 K (Hartree): -364.724885
Internal energy at 298.15 K (Hartree): -364.717624
Enthalpy at 298.15 K (Hartree): -364.71668
Free energy at 298.15 K (Hartree): -364.756231
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1797.431132019
Atomization energy at 298.15 K (kcal/mol): -1808.8737586341
Atomization enthalpy at 298.15 K (kcal/mol): -1818.949670647
Atomization free energy at 298.15 K (kcal/mol): -1674.4795285951