Molecule SMILES: C#CC1C2C3CCN1C23
Rotational constants A, B, C (GHz): 2.97209, 1.67082, 1.49305
Dipole moment mu (Debye): 1.3369
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 952.7249
Zero-point vibrational energy (Hartree): 0.149404
Internal energy at 0 K (Hartree): -364.733815
Internal energy at 298.15 K (Hartree): -364.726698
Enthalpy at 298.15 K (Hartree): -364.725754
Free energy at 298.15 K (Hartree): -364.765047
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1803.0347873891
Atomization energy at 298.15 K (kcal/mol): -1814.5677753001
Atomization enthalpy at 298.15 K (kcal/mol): -1824.643687313
Atomization free energy at 298.15 K (kcal/mol): -1680.0116479391