Molecule SMILES: CC1(O)C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.37047, 1.5417, 1.35971
Dipole moment mu (Debye): 1.7895
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1039.3059
Zero-point vibrational energy (Hartree): 0.133262
Internal energy at 0 K (Hartree): -421.725719
Internal energy at 298.15 K (Hartree): -421.717304
Enthalpy at 298.15 K (Hartree): -421.71636
Free energy at 298.15 K (Hartree): -421.75831
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1673.5495602571
Atomization energy at 298.15 K (kcal/mol): -1683.378861233
Atomization enthalpy at 298.15 K (kcal/mol): -1692.861777241
Atomization free energy at 298.15 K (kcal/mol): -1557.860745999