Molecule SMILES: OC1C(OC11CC1)C=O
Rotational constants A, B, C (GHz): 2.75288, 1.28287, 1.00584
Dipole moment mu (Debye): 3.615
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1187.6763
Zero-point vibrational energy (Hartree): 0.132881
Internal energy at 0 K (Hartree): -458.922311
Internal energy at 298.15 K (Hartree): -458.913447
Enthalpy at 298.15 K (Hartree): -458.912503
Free energy at 298.15 K (Hartree): -458.956544
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1660.2369568221
Atomization energy at 298.15 K (kcal/mol): -1669.783878748
Atomization enthalpy at 298.15 K (kcal/mol): -1679.266794756
Atomization free energy at 298.15 K (kcal/mol): -1545.3224886701