Molecule SMILES: OC1CC2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.5209, 1.41734, 1.21357
Dipole moment mu (Debye): 2.1087
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1070.5933
Zero-point vibrational energy (Hartree): 0.133773
Internal energy at 0 K (Hartree): -458.946441
Internal energy at 298.15 K (Hartree): -458.937867
Enthalpy at 298.15 K (Hartree): -458.936922
Free energy at 298.15 K (Hartree): -458.979708
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1675.3787489921
Atomization energy at 298.15 K (kcal/mol): -1685.107648528
Atomization enthalpy at 298.15 K (kcal/mol): -1694.589937027
Atomization free energy at 298.15 K (kcal/mol): -1559.858107146