Molecule SMILES: COC1C(CO)OC1=O
Rotational constants A, B, C (GHz): 2.45484, 1.24269, 0.90884
Dipole moment mu (Debye): 2.6762
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1274.5293
Zero-point vibrational energy (Hartree): 0.134268
Internal energy at 0 K (Hartree): -496.101219
Internal energy at 298.15 K (Hartree): -496.091935
Enthalpy at 298.15 K (Hartree): -496.090991
Free energy at 298.15 K (Hartree): -496.136062
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -1635.8274842311
Atomization energy at 298.15 K (kcal/mol): -1645.110224868
Atomization enthalpy at 298.15 K (kcal/mol): -1654.593140876
Atomization free energy at 298.15 K (kcal/mol): -1521.039772897