Molecule SMILES: C#CC1(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 2.1683, 1.9541, 1.16816
Dipole moment mu (Debye): 0.7652
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1058.6579
Zero-point vibrational energy (Hartree): 0.134524
Internal energy at 0 K (Hartree): -347.427673
Internal energy at 298.15 K (Hartree): -347.419641
Enthalpy at 298.15 K (Hartree): -347.418697
Free energy at 298.15 K (Hartree): -347.459786
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1759.8747183691
Atomization energy at 298.15 K (kcal/mol): -1769.9456103101
Atomization enthalpy at 298.15 K (kcal/mol): -1779.428526318
Atomization free energy at 298.15 K (kcal/mol): -1644.3980021531