Molecule SMILES: C#CC(=O)C=O
Rotational constants A, B, C (GHz): 8.66117, 2.47638, 1.92577
Dipole moment mu (Debye): 4.3138
Isotropic polarizability alpha (Bohr^3): 43.98
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.1181
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 570.4143
Zero-point vibrational energy (Hartree): 0.046458
Internal energy at 0 K (Hartree): -303.934323
Internal energy at 298.15 K (Hartree): -303.928202
Enthalpy at 298.15 K (Hartree): -303.927258
Free energy at 298.15 K (Hartree): -303.964386
Heat capacity at 298.15 K (cal/mol K): 19.716
Atomization energy at 0 K (kcal/mol): -889.513460279
Atomization energy at 298.15 K (kcal/mol): -892.783409678
Atomization enthalpy at 298.15 K (kcal/mol): -896.931244168
Atomization free energy at 298.15 K (kcal/mol): -839.7325438