Molecule SMILES: OC1C2CC(=O)CC12O
Rotational constants A, B, C (GHz): 2.51719, 1.49253, 1.29005
Dipole moment mu (Debye): 2.9503
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1034.0072
Zero-point vibrational energy (Hartree): 0.134693
Internal energy at 0 K (Hartree): -458.970611
Internal energy at 298.15 K (Hartree): -458.962323
Enthalpy at 298.15 K (Hartree): -458.961379
Free energy at 298.15 K (Hartree): -459.003228
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1690.5456415221
Atomization energy at 298.15 K (kcal/mol): -1700.4540086321
Atomization enthalpy at 298.15 K (kcal/mol): -1709.9369246401
Atomization free energy at 298.15 K (kcal/mol): -1574.617118826