Molecule SMILES: CC1(NC1C#N)C#C
Rotational constants A, B, C (GHz): 4.50726, 1.32104, 1.23044
Dipole moment mu (Debye): 4.4409
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 987.1647
Zero-point vibrational energy (Hartree): 0.10553
Internal energy at 0 K (Hartree): -341.538147
Internal energy at 298.15 K (Hartree): -341.530024
Enthalpy at 298.15 K (Hartree): -341.52908
Free energy at 298.15 K (Hartree): -341.57047
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1435.837855895
Atomization energy at 298.15 K (kcal/mol): -1443.1841037581
Atomization enthalpy at 298.15 K (kcal/mol): -1450.88865926
Atomization free energy at 298.15 K (kcal/mol): -1342.374782908