Molecule SMILES: C1C(CC1=O)CC=O
Rotational constants A, B, C (GHz): 7.43771, 0.91507, 0.85009
Dipole moment mu (Debye): 0.7946
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1270.1848
Zero-point vibrational energy (Hartree): 0.127992
Internal energy at 0 K (Hartree): -383.756107
Internal energy at 298.15 K (Hartree): -383.747955
Enthalpy at 298.15 K (Hartree): -383.747011
Free energy at 298.15 K (Hartree): -383.79009
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1596.466354697
Atomization energy at 298.15 K (kcal/mol): -1605.5715102871
Atomization enthalpy at 298.15 K (kcal/mol): -1614.462057799
Atomization free energy at 298.15 K (kcal/mol): -1490.778151372