Molecule SMILES: C1C(CC1=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.77253, 0.94142, 0.8386
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.1075
HOMO-LUMO gap (Hartree): 0.1493
Electronic spatial extent r2 (Bohr^2): 1319.735
Zero-point vibrational energy (Hartree): 0.10952
Internal energy at 0 K (Hartree): -457.785736
Internal energy at 298.15 K (Hartree): -457.77707
Enthalpy at 298.15 K (Hartree): -457.776126
Free energy at 298.15 K (Hartree): -457.820924
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1574.8775350611
Atomization energy at 298.15 K (kcal/mol): -1582.771598281
Atomization enthalpy at 298.15 K (kcal/mol): -1591.068522279
Atomization free energy at 298.15 K (kcal/mol): -1473.933299776