Molecule SMILES: CC1(O)C(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.78152, 1.55374, 1.08425
Dipole moment mu (Debye): 4.6434
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1168.4766
Zero-point vibrational energy (Hartree): 0.132024
Internal energy at 0 K (Hartree): -458.965642
Internal energy at 298.15 K (Hartree): -458.956079
Enthalpy at 298.15 K (Hartree): -458.955135
Free energy at 298.15 K (Hartree): -459.000084
Heat capacity at 298.15 K (cal/mol K): 34.333
Atomization energy at 0 K (kcal/mol): -1687.4275493011
Atomization energy at 298.15 K (kcal/mol): -1696.5358424361
Atomization enthalpy at 298.15 K (kcal/mol): -1706.018758444
Atomization free energy at 298.15 K (kcal/mol): -1572.6442305301