Molecule SMILES: C#CC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 5.03583, 1.27697, 1.2641
Dipole moment mu (Debye): 0.9471
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1031.569
Zero-point vibrational energy (Hartree): 0.136857
Internal energy at 0 K (Hartree): -347.450259
Internal energy at 298.15 K (Hartree): -347.443553
Enthalpy at 298.15 K (Hartree): -347.442608
Free energy at 298.15 K (Hartree): -347.481069
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1774.0476366431
Atomization energy at 298.15 K (kcal/mol): -1784.9506055181
Atomization enthalpy at 298.15 K (kcal/mol): -1794.432894017
Atomization free energy at 298.15 K (kcal/mol): -1657.7532762001