Molecule SMILES: CC#CC1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.76766, 0.94449, 0.87547
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1489.5313
Zero-point vibrational energy (Hartree): 0.17881
Internal energy at 0 K (Hartree): -387.061977
Internal energy at 298.15 K (Hartree): -387.050898
Enthalpy at 298.15 K (Hartree): -387.049954
Free energy at 298.15 K (Hartree): -387.098572
Heat capacity at 298.15 K (cal/mol K): 39.472
Atomization energy at 0 K (kcal/mol): -2020.5450945141
Atomization energy at 298.15 K (kcal/mol): -2032.2575499991
Atomization enthalpy at 298.15 K (kcal/mol): -2044.112450027
Atomization free energy at 298.15 K (kcal/mol): -1880.88292642