Molecule SMILES: CCC#CC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.93818, 0.80091, 0.69367
Dipole moment mu (Debye): 2.2909
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1687.0272
Zero-point vibrational energy (Hartree): 0.145072
Internal energy at 0 K (Hartree): -364.72282
Internal energy at 298.15 K (Hartree): -364.71279
Enthalpy at 298.15 K (Hartree): -364.711846
Free energy at 298.15 K (Hartree): -364.760013
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1796.1353259341
Atomization energy at 298.15 K (kcal/mol): -1805.8403801281
Atomization enthalpy at 298.15 K (kcal/mol): -1815.916292141
Atomization free energy at 298.15 K (kcal/mol): -1676.8527676331