Molecule SMILES: OC1C(O)C2C1CC2=O
Rotational constants A, B, C (GHz): 2.61231, 1.56774, 1.30712
Dipole moment mu (Debye): 3.1385
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1007.5865
Zero-point vibrational energy (Hartree): 0.135139
Internal energy at 0 K (Hartree): -458.944774
Internal energy at 298.15 K (Hartree): -458.936619
Enthalpy at 298.15 K (Hartree): -458.935675
Free energy at 298.15 K (Hartree): -458.977896
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1674.3326914891
Atomization energy at 298.15 K (kcal/mol): -1684.3245172961
Atomization enthalpy at 298.15 K (kcal/mol): -1693.807433304
Atomization free energy at 298.15 K (kcal/mol): -1558.721060838