Molecule SMILES: CC(C)(C#C)C1CCC1
Rotational constants A, B, C (GHz): 2.20718, 1.2696, 1.15396
Dipole moment mu (Debye): 0.5069
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1269.0194
Zero-point vibrational energy (Hartree): 0.203746
Internal energy at 0 K (Hartree): -351.120431
Internal energy at 298.15 K (Hartree): -351.110301
Enthalpy at 298.15 K (Hartree): -351.109357
Free energy at 298.15 K (Hartree): -351.154895
Heat capacity at 298.15 K (cal/mol K): 38.942
Atomization energy at 0 K (kcal/mol): -2193.558738449
Atomization energy at 298.15 K (kcal/mol): -2207.6444329721
Atomization enthalpy at 298.15 K (kcal/mol): -2220.68532501
Atomization free energy at 298.15 K (kcal/mol): -2039.4444105761