Molecule SMILES: CC(O)CC#CC=O
Rotational constants A, B, C (GHz): 7.30086, 0.71278, 0.67074
Dipole moment mu (Debye): 5.1854
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1617.8706
Zero-point vibrational energy (Hartree): 0.126987
Internal energy at 0 K (Hartree): -383.718989
Internal energy at 298.15 K (Hartree): -383.709395
Enthalpy at 298.15 K (Hartree): -383.708451
Free energy at 298.15 K (Hartree): -383.754915
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1573.1744756351
Atomization energy at 298.15 K (kcal/mol): -1581.374763247
Atomization enthalpy at 298.15 K (kcal/mol): -1590.265310759
Atomization free energy at 298.15 K (kcal/mol): -1468.705522297