Molecule SMILES: C#CC12CN3C1CCC23
Rotational constants A, B, C (GHz): 2.77596, 1.66113, 1.34144
Dipole moment mu (Debye): 1.2805
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1007.614
Zero-point vibrational energy (Hartree): 0.149296
Internal energy at 0 K (Hartree): -364.722737
Internal energy at 298.15 K (Hartree): -364.715528
Enthalpy at 298.15 K (Hartree): -364.714584
Free energy at 298.15 K (Hartree): -364.754198
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1796.083242687
Atomization energy at 298.15 K (kcal/mol): -1807.5584997701
Atomization enthalpy at 298.15 K (kcal/mol): -1817.634411783
Atomization free energy at 298.15 K (kcal/mol): -1673.203802798