Molecule SMILES: CC#CC1C2CCN12
Rotational constants A, B, C (GHz): 4.74526, 1.23377, 1.15259
Dipole moment mu (Debye): 1.9961
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1104.4409
Zero-point vibrational energy (Hartree): 0.142024
Internal energy at 0 K (Hartree): -326.654692
Internal energy at 298.15 K (Hartree): -326.646629
Enthalpy at 298.15 K (Hartree): -326.645684
Free energy at 298.15 K (Hartree): -326.688899
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1657.2324437301
Atomization energy at 298.15 K (kcal/mol): -1667.2826278741
Atomization enthalpy at 298.15 K (kcal/mol): -1676.765543882
Atomization free energy at 298.15 K (kcal/mol): -1545.2032619601