Molecule SMILES: COC(=O)C1C2COC12
Rotational constants A, B, C (GHz): 4.22819, 1.06927, 0.98834
Dipole moment mu (Debye): 2.449
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1231.6411
Zero-point vibrational energy (Hartree): 0.135284
Internal energy at 0 K (Hartree): -458.941639
Internal energy at 298.15 K (Hartree): -458.933255
Enthalpy at 298.15 K (Hartree): -458.932311
Free energy at 298.15 K (Hartree): -458.975481
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1672.3654507741
Atomization energy at 298.15 K (kcal/mol): -1682.21357702
Atomization enthalpy at 298.15 K (kcal/mol): -1691.6964930281
Atomization free energy at 298.15 K (kcal/mol): -1557.205626603