Molecule SMILES: CC#CC1C(C)C1O
Rotational constants A, B, C (GHz): 3.35545, 1.22341, 1.13431
Dipole moment mu (Debye): 1.5562
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1165.4139
Zero-point vibrational energy (Hartree): 0.151188
Internal energy at 0 K (Hartree): -347.769011
Internal energy at 298.15 K (Hartree): -347.759327
Enthalpy at 298.15 K (Hartree): -347.758383
Free energy at 298.15 K (Hartree): -347.804367
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1740.896963682
Atomization energy at 298.15 K (kcal/mol): -1750.8185084811
Atomization enthalpy at 298.15 K (kcal/mol): -1760.895048003
Atomization free energy at 298.15 K (kcal/mol): -1622.9553921141