Molecule SMILES: CC1CC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.42243, 1.44226, 1.07196
Dipole moment mu (Debye): 4.3578
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1145.9743
Zero-point vibrational energy (Hartree): 0.134924
Internal energy at 0 K (Hartree): -421.842143
Internal energy at 298.15 K (Hartree): -421.833575
Enthalpy at 298.15 K (Hartree): -421.832631
Free energy at 298.15 K (Hartree): -421.875471
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1746.6066680731
Atomization energy at 298.15 K (kcal/mol): -1756.339960172
Atomization enthalpy at 298.15 K (kcal/mol): -1765.82287618
Atomization free energy at 298.15 K (kcal/mol): -1631.380327948