Molecule SMILES: C#CCC#CC1(CC1)O
Rotational constants A, B, C (GHz): 3.96037, 0.66012, 0.64847
Dipole moment mu (Debye): 0.9148
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1770.5648
Zero-point vibrational energy (Hartree): 0.132607
Internal energy at 0 K (Hartree): -384.603933
Internal energy at 298.15 K (Hartree): -384.594174
Enthalpy at 298.15 K (Hartree): -384.59323
Free energy at 298.15 K (Hartree): -384.640215
Heat capacity at 298.15 K (cal/mol K): 35.408
Atomization energy at 0 K (kcal/mol): -1733.803601946
Atomization energy at 298.15 K (kcal/mol): -1742.7901583351
Atomization enthalpy at 298.15 K (kcal/mol): -1752.273074343
Atomization free energy at 298.15 K (kcal/mol): -1620.6869470791