Molecule SMILES: C1CC(=O)C=C1CC=O
Rotational constants A, B, C (GHz): 4.14217, 0.86966, 0.79229
Dipole moment mu (Debye): 2.2305
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1415.5765
Zero-point vibrational energy (Hartree): 0.134844
Internal energy at 0 K (Hartree): -421.877834
Internal energy at 298.15 K (Hartree): -421.869112
Enthalpy at 298.15 K (Hartree): -421.868168
Free energy at 298.15 K (Hartree): -421.913358
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1769.0030917921
Atomization energy at 298.15 K (kcal/mol): -1778.639747505
Atomization enthalpy at 298.15 K (kcal/mol): -1788.1226635131
Atomization free energy at 298.15 K (kcal/mol): -1655.1547614311