Molecule SMILES: CC(C)C#CC1(CC1)O
Rotational constants A, B, C (GHz): 3.43509, 0.71972, 0.6486
Dipole moment mu (Debye): 1.5326
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1824.1433
Zero-point vibrational energy (Hartree): 0.179688
Internal energy at 0 K (Hartree): -387.053893
Internal energy at 298.15 K (Hartree): -387.043292
Enthalpy at 298.15 K (Hartree): -387.042348
Free energy at 298.15 K (Hartree): -387.092146
Heat capacity at 298.15 K (cal/mol K): 38.589
Atomization energy at 0 K (kcal/mol): -2015.4723117581
Atomization energy at 298.15 K (kcal/mol): -2027.4847165451
Atomization enthalpy at 298.15 K (kcal/mol): -2039.339616573
Atomization free energy at 298.15 K (kcal/mol): -1876.8505535861