Molecule SMILES: COC(=O)C1OCCO1
Rotational constants A, B, C (GHz): 3.89095, 1.05986, 1.04872
Dipole moment mu (Debye): 0.5621
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1219.71
Zero-point vibrational energy (Hartree): 0.135579
Internal energy at 0 K (Hartree): -496.121201
Internal energy at 298.15 K (Hartree): -496.112197
Enthalpy at 298.15 K (Hartree): -496.111252
Free energy at 298.15 K (Hartree): -496.156913
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1648.3663690691
Atomization energy at 298.15 K (kcal/mol): -1657.824812226
Atomization enthalpy at 298.15 K (kcal/mol): -1667.307100725
Atomization free energy at 298.15 K (kcal/mol): -1534.123963056