Molecule SMILES: CCC1CC(CO1)C#C
Rotational constants A, B, C (GHz): 5.02352, 0.82047, 0.74576
Dipole moment mu (Debye): 0.8334
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1564.4695
Zero-point vibrational energy (Hartree): 0.182009
Internal energy at 0 K (Hartree): -387.071219
Internal energy at 298.15 K (Hartree): -387.061695
Enthalpy at 298.15 K (Hartree): -387.06075
Free energy at 298.15 K (Hartree): -387.106438
Heat capacity at 298.15 K (cal/mol K): 35.387
Atomization energy at 0 K (kcal/mol): -2026.344532692
Atomization energy at 298.15 K (kcal/mol): -2039.0327646721
Atomization enthalpy at 298.15 K (kcal/mol): -2050.887037191
Atomization free energy at 298.15 K (kcal/mol): -1885.8189122141