Molecule SMILES: COC(COC=O)C=O
Rotational constants A, B, C (GHz): 2.13763, 1.10563, 0.85968
Dipole moment mu (Debye): 4.5114
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1366.5244
Zero-point vibrational energy (Hartree): 0.131728
Internal energy at 0 K (Hartree): -496.107986
Internal energy at 298.15 K (Hartree): -496.09785
Enthalpy at 298.15 K (Hartree): -496.096906
Free energy at 298.15 K (Hartree): -496.144745
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1640.0738376341
Atomization energy at 298.15 K (kcal/mol): -1648.821940603
Atomization enthalpy at 298.15 K (kcal/mol): -1658.3048566111
Atomization free energy at 298.15 K (kcal/mol): -1526.488433544