Molecule SMILES: C#CC12NC1C1CCC21
Rotational constants A, B, C (GHz): 3.96059, 1.27667, 1.16323
Dipole moment mu (Debye): 1.1962
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1099.7164
Zero-point vibrational energy (Hartree): 0.148105
Internal energy at 0 K (Hartree): -364.711372
Internal energy at 298.15 K (Hartree): -364.703802
Enthalpy at 298.15 K (Hartree): -364.702858
Free energy at 298.15 K (Hartree): -364.743114
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1788.951602902
Atomization energy at 298.15 K (kcal/mol): -1800.200329236
Atomization enthalpy at 298.15 K (kcal/mol): -1810.276241249
Atomization free energy at 298.15 K (kcal/mol): -1666.248493042