Molecule SMILES: CC1(CC(=O)O1)C#C
Rotational constants A, B, C (GHz): 3.85318, 1.5668, 1.35131
Dipole moment mu (Debye): 4.0871
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 920.3766
Zero-point vibrational energy (Hartree): 0.10476
Internal energy at 0 K (Hartree): -382.536798
Internal energy at 298.15 K (Hartree): -382.529105
Enthalpy at 298.15 K (Hartree): -382.528161
Free energy at 298.15 K (Hartree): -382.568709
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1459.19060333
Atomization energy at 298.15 K (kcal/mol): -1466.8066800631
Atomization enthalpy at 298.15 K (kcal/mol): -1474.511235565
Atomization free energy at 298.15 K (kcal/mol): -1365.5731631291