Molecule SMILES: CC12CC3C(C#C)C1N23
Rotational constants A, B, C (GHz): 3.41626, 1.29108, 1.22137
Dipole moment mu (Debye): 1.3029
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1099.0686
Zero-point vibrational energy (Hartree): 0.14734
Internal energy at 0 K (Hartree): -364.727248
Internal energy at 298.15 K (Hartree): -364.719297
Enthalpy at 298.15 K (Hartree): -364.718353
Free energy at 298.15 K (Hartree): -364.759453
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1798.913935786
Atomization energy at 298.15 K (kcal/mol): -1809.9235811911
Atomization enthalpy at 298.15 K (kcal/mol): -1819.999493204
Atomization free energy at 298.15 K (kcal/mol): -1676.5013625931