Molecule SMILES: OC1CC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.45066, 1.71504, 1.16193
Dipole moment mu (Debye): 1.4396
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1040.5914
Zero-point vibrational energy (Hartree): 0.136165
Internal energy at 0 K (Hartree): -458.962731
Internal energy at 298.15 K (Hartree): -458.9549
Enthalpy at 298.15 K (Hartree): -458.953956
Free energy at 298.15 K (Hartree): -458.995267
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1685.6008706021
Atomization energy at 298.15 K (kcal/mol): -1695.7960093251
Atomization enthalpy at 298.15 K (kcal/mol): -1705.2789253331
Atomization free energy at 298.15 K (kcal/mol): -1569.6215196771