Molecule SMILES: OCC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.88928, 1.33327, 1.20318
Dipole moment mu (Debye): 3.1957
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 996.8107
Zero-point vibrational energy (Hartree): 0.129942
Internal energy at 0 K (Hartree): -383.725009
Internal energy at 298.15 K (Hartree): -383.717436
Enthalpy at 298.15 K (Hartree): -383.716492
Free energy at 298.15 K (Hartree): -383.757101
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1576.9520798151
Atomization energy at 298.15 K (kcal/mol): -1586.420563116
Atomization enthalpy at 298.15 K (kcal/mol): -1595.311110628
Atomization free energy at 298.15 K (kcal/mol): -1470.077256971