Molecule SMILES: C#CC#CC1(CC1)CO
Rotational constants A, B, C (GHz): 2.85196, 0.8698, 0.72016
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 93.46
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1560.5231
Zero-point vibrational energy (Hartree): 0.133588
Internal energy at 0 K (Hartree): -384.619325
Internal energy at 298.15 K (Hartree): -384.609775
Enthalpy at 298.15 K (Hartree): -384.608831
Free energy at 298.15 K (Hartree): -384.654144
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -1743.4622204741
Atomization energy at 298.15 K (kcal/mol): -1752.579926244
Atomization enthalpy at 298.15 K (kcal/mol): -1762.062842252
Atomization free energy at 298.15 K (kcal/mol): -1629.42751994