Molecule SMILES: C#CC#CC1(CC1)O
Rotational constants A, B, C (GHz): 6.05871, 0.92865, 0.86186
Dipole moment mu (Debye): 1.2366
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1295.546
Zero-point vibrational energy (Hartree): 0.104655
Internal energy at 0 K (Hartree): -345.329703
Internal energy at 298.15 K (Hartree): -345.321545
Enthalpy at 298.15 K (Hartree): -345.320601
Free energy at 298.15 K (Hartree): -345.362262
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1465.912479738
Atomization energy at 298.15 K (kcal/mol): -1473.237392295
Atomization enthalpy at 298.15 K (kcal/mol): -1480.941947797
Atomization free energy at 298.15 K (kcal/mol): -1372.957689041