Molecule SMILES: CC(=O)OC1C2COC12
Rotational constants A, B, C (GHz): 3.5597, 1.1453, 1.0825
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1176.5571
Zero-point vibrational energy (Hartree): 0.134272
Internal energy at 0 K (Hartree): -458.944021
Internal energy at 298.15 K (Hartree): -458.935461
Enthalpy at 298.15 K (Hartree): -458.934517
Free energy at 298.15 K (Hartree): -458.978712
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1673.8601772121
Atomization energy at 298.15 K (kcal/mol): -1683.597861874
Atomization enthalpy at 298.15 K (kcal/mol): -1693.080777882
Atomization free energy at 298.15 K (kcal/mol): -1559.233108182