Molecule SMILES: CC1(COC1=O)C=O
Rotational constants A, B, C (GHz): 2.816, 1.80632, 1.71349
Dipole moment mu (Debye): 3.5407
Isotropic polarizability alpha (Bohr^3): 58.17
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 843.0657
Zero-point vibrational energy (Hartree): 0.105407
Internal energy at 0 K (Hartree): -419.710333
Internal energy at 298.15 K (Hartree): -419.702502
Enthalpy at 298.15 K (Hartree): -419.701558
Free energy at 298.15 K (Hartree): -419.7429
Heat capacity at 298.15 K (cal/mol K): 27.115
Atomization energy at 0 K (kcal/mol): -1431.4095248821
Atomization energy at 298.15 K (kcal/mol): -1438.938377864
Atomization enthalpy at 298.15 K (kcal/mol): -1446.642933366
Atomization free energy at 298.15 K (kcal/mol): -1337.947706913