Molecule SMILES: OC1CC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.95788, 1.34673, 0.96462
Dipole moment mu (Debye): 5.4997
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.09
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1145.2052
Zero-point vibrational energy (Hartree): 0.111907
Internal energy at 0 K (Hartree): -457.794174
Internal energy at 298.15 K (Hartree): -457.786067
Enthalpy at 298.15 K (Hartree): -457.785122
Free energy at 298.15 K (Hartree): -457.82728
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1580.1724560031
Atomization energy at 298.15 K (kcal/mol): -1588.417296754
Atomization enthalpy at 298.15 K (kcal/mol): -1596.713593243
Atomization free energy at 298.15 K (kcal/mol): -1477.92174698