Molecule SMILES: OCC(=O)C1C2COC12
Rotational constants A, B, C (GHz): 4.16984, 1.02051, 0.94234
Dipole moment mu (Debye): 4.0897
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1256.8811
Zero-point vibrational energy (Hartree): 0.134854
Internal energy at 0 K (Hartree): -458.92226
Internal energy at 298.15 K (Hartree): -458.914023
Enthalpy at 298.15 K (Hartree): -458.913079
Free energy at 298.15 K (Hartree): -458.955815
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1660.2049538631
Atomization energy at 298.15 K (kcal/mol): -1670.145323932
Atomization enthalpy at 298.15 K (kcal/mol): -1679.62823994
Atomization free energy at 298.15 K (kcal/mol): -1544.865034609