Molecule SMILES: CC#CC1CN1
Rotational constants A, B, C (GHz): 14.44522, 1.59752, 1.57509
Dipole moment mu (Debye): 1.9282
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 786.3624
Zero-point vibrational energy (Hartree): 0.107787
Internal energy at 0 K (Hartree): -249.301818
Internal energy at 298.15 K (Hartree): -249.294959
Enthalpy at 298.15 K (Hartree): -249.294015
Free energy at 298.15 K (Hartree): -249.334039
Heat capacity at 298.15 K (cal/mol K): 22.736
Atomization energy at 0 K (kcal/mol): -1243.839554674
Atomization energy at 298.15 K (kcal/mol): -1251.08979366
Atomization enthalpy at 298.15 K (kcal/mol): -1258.202608175
Atomization free energy at 298.15 K (kcal/mol): -1162.189338612