Molecule SMILES: OCC1(O)C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.67463, 1.32199, 1.10953
Dipole moment mu (Debye): 1.4836
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1122.8682
Zero-point vibrational energy (Hartree): 0.134696
Internal energy at 0 K (Hartree): -458.940449
Internal energy at 298.15 K (Hartree): -458.932101
Enthalpy at 298.15 K (Hartree): -458.931156
Free energy at 298.15 K (Hartree): -458.973387
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1671.6187150641
Atomization energy at 298.15 K (kcal/mol): -1681.489431634
Atomization enthalpy at 298.15 K (kcal/mol): -1690.971720133
Atomization free energy at 298.15 K (kcal/mol): -1555.891622757