Molecule SMILES: C#CCC1(CN1)CC#C
Rotational constants A, B, C (GHz): 1.79557, 1.65809, 1.02014
Dipole moment mu (Debye): 1.7814
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1209.1238
Zero-point vibrational energy (Hartree): 0.14463
Internal energy at 0 K (Hartree): -364.712281
Internal energy at 298.15 K (Hartree): -364.702605
Enthalpy at 298.15 K (Hartree): -364.70166
Free energy at 298.15 K (Hartree): -364.747528
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1789.5220085831
Atomization energy at 298.15 K (kcal/mol): -1799.4492009631
Atomization enthalpy at 298.15 K (kcal/mol): -1809.524485467
Atomization free energy at 298.15 K (kcal/mol): -1669.0183177681