Molecule SMILES: CC1(CN1)C#C
Rotational constants A, B, C (GHz): 5.918, 3.08345, 2.40985
Dipole moment mu (Debye): 1.9146
Isotropic polarizability alpha (Bohr^3): 56
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 564.5299
Zero-point vibrational energy (Hartree): 0.106988
Internal energy at 0 K (Hartree): -249.293044
Internal energy at 298.15 K (Hartree): -249.286674
Enthalpy at 298.15 K (Hartree): -249.285729
Free energy at 298.15 K (Hartree): -249.322437
Heat capacity at 298.15 K (cal/mol K): 23.611
Atomization energy at 0 K (kcal/mol): -1238.333790708
Atomization energy at 298.15 K (kcal/mol): -1245.890881595
Atomization enthalpy at 298.15 K (kcal/mol): -1253.003068601
Atomization free energy at 298.15 K (kcal/mol): -1154.908979194