Molecule SMILES: CCC(=O)C#CC=O
Rotational constants A, B, C (GHz): 6.79483, 0.75787, 0.70577
Dipole moment mu (Debye): 3.0168
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1534.4495
Zero-point vibrational energy (Hartree): 0.103533
Internal energy at 0 K (Hartree): -382.533624
Internal energy at 298.15 K (Hartree): -382.524491
Enthalpy at 298.15 K (Hartree): -382.523546
Free energy at 298.15 K (Hartree): -382.569003
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1457.198889764
Atomization energy at 298.15 K (kcal/mol): -1463.911353537
Atomization enthalpy at 298.15 K (kcal/mol): -1471.61528153
Atomization free energy at 298.15 K (kcal/mol): -1365.757650775