Molecule SMILES: OC1(CC1(O)C#C)C=O
Rotational constants A, B, C (GHz): 2.33719, 1.45435, 1.07596
Dipole moment mu (Debye): 3.3413
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1113.0237
Zero-point vibrational energy (Hartree): 0.107685
Internal energy at 0 K (Hartree): -457.70904
Internal energy at 298.15 K (Hartree): -457.699715
Enthalpy at 298.15 K (Hartree): -457.698771
Free energy at 298.15 K (Hartree): -457.742794
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1526.7501047971
Atomization energy at 298.15 K (kcal/mol): -1534.2306395861
Atomization enthalpy at 298.15 K (kcal/mol): -1542.5275635841
Atomization free energy at 298.15 K (kcal/mol): -1424.906021606