Molecule SMILES: CC1CCC(O1)C#C
Rotational constants A, B, C (GHz): 4.0309, 1.43157, 1.20028
Dipole moment mu (Debye): 1.5881
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1048.3871
Zero-point vibrational energy (Hartree): 0.153217
Internal energy at 0 K (Hartree): -347.782284
Internal energy at 298.15 K (Hartree): -347.774028
Enthalpy at 298.15 K (Hartree): -347.773084
Free energy at 298.15 K (Hartree): -347.816018
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1749.2258906391
Atomization energy at 298.15 K (kcal/mol): -1760.0435182901
Atomization enthalpy at 298.15 K (kcal/mol): -1770.120057812
Atomization free energy at 298.15 K (kcal/mol): -1630.266499473