Molecule SMILES: C#CC1NC11CCC1
Rotational constants A, B, C (GHz): 4.06903, 1.48941, 1.27791
Dipole moment mu (Debye): 1.8278
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 991.3239
Zero-point vibrational energy (Hartree): 0.141768
Internal energy at 0 K (Hartree): -326.653652
Internal energy at 298.15 K (Hartree): -326.645972
Enthalpy at 298.15 K (Hartree): -326.645028
Free energy at 298.15 K (Hartree): -326.685635
Heat capacity at 298.15 K (cal/mol K): 29.427
Atomization energy at 0 K (kcal/mol): -1656.57983437
Atomization energy at 298.15 K (kcal/mol): -1666.870354461
Atomization enthalpy at 298.15 K (kcal/mol): -1676.353897978
Atomization free energy at 298.15 K (kcal/mol): -1543.155072584