Molecule SMILES: OCC12CC1C(O2)C=O
Rotational constants A, B, C (GHz): 2.99535, 1.20173, 1.01905
Dipole moment mu (Debye): 3.3547
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1186.6607
Zero-point vibrational energy (Hartree): 0.133602
Internal energy at 0 K (Hartree): -458.912179
Internal energy at 298.15 K (Hartree): -458.903448
Enthalpy at 298.15 K (Hartree): -458.902503
Free energy at 298.15 K (Hartree): -458.94636
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1653.8790356341
Atomization energy at 298.15 K (kcal/mol): -1663.5094162571
Atomization enthalpy at 298.15 K (kcal/mol): -1672.991704756
Atomization free energy at 298.15 K (kcal/mol): -1538.9319370141