Molecule SMILES: COCC1OC(=O)C1O
Rotational constants A, B, C (GHz): 3.29255, 0.93873, 0.80903
Dipole moment mu (Debye): 3.2462
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1420.3048
Zero-point vibrational energy (Hartree): 0.133577
Internal energy at 0 K (Hartree): -496.099897
Internal energy at 298.15 K (Hartree): -496.09035
Enthalpy at 298.15 K (Hartree): -496.089406
Free energy at 298.15 K (Hartree): -496.135371
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1634.9979173331
Atomization energy at 298.15 K (kcal/mol): -1644.115623103
Atomization enthalpy at 298.15 K (kcal/mol): -1653.598539111
Atomization free energy at 298.15 K (kcal/mol): -1520.606164178