Molecule SMILES: OC1COCC(=O)OC1
Rotational constants A, B, C (GHz): 3.12623, 1.26031, 0.9578
Dipole moment mu (Debye): 3.6865
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1179.56
Zero-point vibrational energy (Hartree): 0.136252
Internal energy at 0 K (Hartree): -496.113486
Internal energy at 298.15 K (Hartree): -496.105223
Enthalpy at 298.15 K (Hartree): -496.104279
Free energy at 298.15 K (Hartree): -496.146484
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1643.5251371341
Atomization energy at 298.15 K (kcal/mol): -1653.44856446
Atomization enthalpy at 298.15 K (kcal/mol): -1662.931480468
Atomization free energy at 298.15 K (kcal/mol): -1527.5796716951