Molecule SMILES: OCC12CCC1(O2)C=O
Rotational constants A, B, C (GHz): 2.90883, 1.18123, 0.98407
Dipole moment mu (Debye): 1.4623
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1213.1815
Zero-point vibrational energy (Hartree): 0.13372
Internal energy at 0 K (Hartree): -458.93015
Internal energy at 298.15 K (Hartree): -458.921342
Enthalpy at 298.15 K (Hartree): -458.920398
Free energy at 298.15 K (Hartree): -458.964162
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1665.1559998731
Atomization energy at 298.15 K (kcal/mol): -1674.738062303
Atomization enthalpy at 298.15 K (kcal/mol): -1684.220978311
Atomization free energy at 298.15 K (kcal/mol): -1550.1028522321