Molecule SMILES: CC12CC3(CC1N23)C#C
Rotational constants A, B, C (GHz): 3.88799, 1.27845, 1.14066
Dipole moment mu (Debye): 1.7974
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1119.6791
Zero-point vibrational energy (Hartree): 0.146954
Internal energy at 0 K (Hartree): -364.730748
Internal energy at 298.15 K (Hartree): -364.722724
Enthalpy at 298.15 K (Hartree): -364.72178
Free energy at 298.15 K (Hartree): -364.762818
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1801.1102172861
Atomization energy at 298.15 K (kcal/mol): -1812.0740545341
Atomization enthalpy at 298.15 K (kcal/mol): -1822.149966547
Atomization free energy at 298.15 K (kcal/mol): -1678.6129303781