Molecule SMILES: OC1C2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.99275, 2.00958, 1.52223
Dipole moment mu (Debye): 3.3471
Isotropic polarizability alpha (Bohr^3): 58.5
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 833.5555
Zero-point vibrational energy (Hartree): 0.105082
Internal energy at 0 K (Hartree): -419.652073
Internal energy at 298.15 K (Hartree): -419.644497
Enthalpy at 298.15 K (Hartree): -419.643553
Free energy at 298.15 K (Hartree): -419.683775
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1394.850850542
Atomization energy at 298.15 K (kcal/mol): -1402.539718319
Atomization enthalpy at 298.15 K (kcal/mol): -1410.244273821
Atomization free energy at 298.15 K (kcal/mol): -1300.846237288