Molecule SMILES: CC(C)C(=O)C#CC=O
Rotational constants A, B, C (GHz): 3.6589, 0.69123, 0.62821
Dipole moment mu (Debye): 3.1602
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1770.0433
Zero-point vibrational energy (Hartree): 0.131774
Internal energy at 0 K (Hartree): -421.822208
Internal energy at 298.15 K (Hartree): -421.811731
Enthalpy at 298.15 K (Hartree): -421.810787
Free energy at 298.15 K (Hartree): -421.859445
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1734.0972761581
Atomization energy at 298.15 K (kcal/mol): -1742.632653576
Atomization enthalpy at 298.15 K (kcal/mol): -1752.115569584
Atomization free energy at 298.15 K (kcal/mol): -1621.323868714