Molecule SMILES: CC1NC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.62188, 1.92323, 1.30462
Dipole moment mu (Debye): 1.4307
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 961.5393
Zero-point vibrational energy (Hartree): 0.115668
Internal energy at 0 K (Hartree): -325.429947
Internal energy at 298.15 K (Hartree): -325.421416
Enthalpy at 298.15 K (Hartree): -325.420471
Free energy at 298.15 K (Hartree): -325.46247
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1516.545553439
Atomization energy at 298.15 K (kcal/mol): -1524.5249578831
Atomization enthalpy at 298.15 K (kcal/mol): -1532.821881881
Atomization free energy at 298.15 K (kcal/mol): -1416.830608285