Molecule SMILES: C#CC(CC=O)CC=O
Rotational constants A, B, C (GHz): 2.65534, 0.8221, 0.66311
Dipole moment mu (Debye): 2.7375
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1615.8198
Zero-point vibrational energy (Hartree): 0.131022
Internal energy at 0 K (Hartree): -421.805125
Internal energy at 298.15 K (Hartree): -421.794864
Enthalpy at 298.15 K (Hartree): -421.79392
Free energy at 298.15 K (Hartree): -421.842345
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1723.377539911
Atomization energy at 298.15 K (kcal/mol): -1732.0484592731
Atomization enthalpy at 298.15 K (kcal/mol): -1741.531375281
Atomization free energy at 298.15 K (kcal/mol): -1610.5934648141