Molecule SMILES: OC1C(=O)C2CC12O
Rotational constants A, B, C (GHz): 3.12665, 1.97691, 1.5414
Dipole moment mu (Debye): 2.4929
Isotropic polarizability alpha (Bohr^3): 58.33
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 828.7955
Zero-point vibrational energy (Hartree): 0.10526
Internal energy at 0 K (Hartree): -419.650838
Internal energy at 298.15 K (Hartree): -419.643173
Enthalpy at 298.15 K (Hartree): -419.642228
Free energy at 298.15 K (Hartree): -419.682656
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1394.0758769271
Atomization energy at 298.15 K (kcal/mol): -1401.708896403
Atomization enthalpy at 298.15 K (kcal/mol): -1409.412824396
Atomization free energy at 298.15 K (kcal/mol): -1300.144054717