Molecule SMILES: C#CC12CC1CC21CN1
Rotational constants A, B, C (GHz): 2.27129, 1.77757, 1.21725
Dipole moment mu (Debye): 1.4393
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1063.828
Zero-point vibrational energy (Hartree): 0.147276
Internal energy at 0 K (Hartree): -364.722909
Internal energy at 298.15 K (Hartree): -364.714827
Enthalpy at 298.15 K (Hartree): -364.713883
Free energy at 298.15 K (Hartree): -364.755246
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1796.1911742351
Atomization energy at 298.15 K (kcal/mol): -1807.1186159611
Atomization enthalpy at 298.15 K (kcal/mol): -1817.194527974
Atomization free energy at 298.15 K (kcal/mol): -1673.8614322301