Molecule SMILES: CC1N(CC#C)C1(C)C
Rotational constants A, B, C (GHz): 2.74317, 1.03298, 0.94972
Dipole moment mu (Debye): 1.5913
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1391.7147
Zero-point vibrational energy (Hartree): 0.190099
Internal energy at 0 K (Hartree): -367.153536
Internal energy at 298.15 K (Hartree): -367.14267
Enthalpy at 298.15 K (Hartree): -367.141726
Free energy at 298.15 K (Hartree): -367.189226
Heat capacity at 298.15 K (cal/mol K): 40.075
Atomization energy at 0 K (kcal/mol): -2065.72825255
Atomization energy at 298.15 K (kcal/mol): -2078.4629201961
Atomization enthalpy at 298.15 K (kcal/mol): -2090.910816229
Atomization free energy at 298.15 K (kcal/mol): -1918.760624678