Molecule SMILES: CC#CC#CC1(C)CO1
Rotational constants A, B, C (GHz): 5.7647, 0.55016, 0.52296
Dipole moment mu (Debye): 2.1049
Isotropic polarizability alpha (Bohr^3): 99.33
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 2116.8442
Zero-point vibrational energy (Hartree): 0.132506
Internal energy at 0 K (Hartree): -384.631032
Internal energy at 298.15 K (Hartree): -384.620862
Enthalpy at 298.15 K (Hartree): -384.619917
Free energy at 298.15 K (Hartree): -384.668862
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1750.8084683371
Atomization energy at 298.15 K (kcal/mol): -1759.5371185271
Atomization enthalpy at 298.15 K (kcal/mol): -1769.019407026
Atomization free energy at 298.15 K (kcal/mol): -1638.6631974021