Molecule SMILES: COC1COC(=O)C1=O
Rotational constants A, B, C (GHz): 2.66937, 1.44095, 1.09426
Dipole moment mu (Debye): 4.8787
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1096.9867
Zero-point vibrational energy (Hartree): 0.111498
Internal energy at 0 K (Hartree): -494.925653
Internal energy at 298.15 K (Hartree): -494.917248
Enthalpy at 298.15 K (Hartree): -494.916303
Free energy at 298.15 K (Hartree): -494.959471
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1526.0008590511
Atomization energy at 298.15 K (kcal/mol): -1534.058074611
Atomization enthalpy at 298.15 K (kcal/mol): -1542.3543711
Atomization free energy at 298.15 K (kcal/mol): -1423.940912764