Molecule SMILES: OC1CC2(CC2C#C)C1
Rotational constants A, B, C (GHz): 3.41541, 0.98251, 0.85829
Dipole moment mu (Debye): 0.8156
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1369.4695
Zero-point vibrational energy (Hartree): 0.157429
Internal energy at 0 K (Hartree): -385.828809
Internal energy at 298.15 K (Hartree): -385.819812
Enthalpy at 298.15 K (Hartree): -385.818867
Free energy at 298.15 K (Hartree): -385.86263
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1874.572695916
Atomization energy at 298.15 K (kcal/mol): -1885.8145196511
Atomization enthalpy at 298.15 K (kcal/mol): -1896.48280016
Atomization free energy at 298.15 K (kcal/mol): -1746.540779628