Molecule SMILES: C1C(CC1=O)C#CC=O
Rotational constants A, B, C (GHz): 7.41439, 0.57728, 0.56719
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1842.101
Zero-point vibrational energy (Hartree): 0.109791
Internal energy at 0 K (Hartree): -420.609546
Internal energy at 298.15 K (Hartree): -420.600553
Enthalpy at 298.15 K (Hartree): -420.599609
Free energy at 298.15 K (Hartree): -420.645693
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1600.9925771141
Atomization energy at 298.15 K (kcal/mol): -1608.6820724
Atomization enthalpy at 298.15 K (kcal/mol): -1616.978996398
Atomization free energy at 298.15 K (kcal/mol): -1500.906146632