Molecule SMILES: CC#CC1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.75431, 1.03064, 0.91422
Dipole moment mu (Debye): 1.6893
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1330.2718
Zero-point vibrational energy (Hartree): 0.146803
Internal energy at 0 K (Hartree): -364.690063
Internal energy at 298.15 K (Hartree): -364.681526
Enthalpy at 298.15 K (Hartree): -364.680582
Free energy at 298.15 K (Hartree): -364.726973
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1775.5800136211
Atomization energy at 298.15 K (kcal/mol): -1786.2219387521
Atomization enthalpy at 298.15 K (kcal/mol): -1796.297850765
Atomization free energy at 298.15 K (kcal/mol): -1656.1198702731