Molecule SMILES: CC1(CC2CN12)C#C
Rotational constants A, B, C (GHz): 3.76615, 1.77065, 1.56308
Dipole moment mu (Debye): 1.7884
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 882.0598
Zero-point vibrational energy (Hartree): 0.140906
Internal energy at 0 K (Hartree): -326.64293
Internal energy at 298.15 K (Hartree): -326.635231
Enthalpy at 298.15 K (Hartree): -326.634287
Free energy at 298.15 K (Hartree): -326.674327
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1649.851682872
Atomization energy at 298.15 K (kcal/mol): -1660.130280292
Atomization enthalpy at 298.15 K (kcal/mol): -1669.613823809
Atomization free energy at 298.15 K (kcal/mol): -1536.0592008121