Molecule SMILES: CC12OCOC1C2C=O
Rotational constants A, B, C (GHz): 2.44378, 1.46416, 1.17089
Dipole moment mu (Debye): 3.9219
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1097.6352
Zero-point vibrational energy (Hartree): 0.13442
Internal energy at 0 K (Hartree): -458.948928
Internal energy at 298.15 K (Hartree): -458.940526
Enthalpy at 298.15 K (Hartree): -458.939581
Free energy at 298.15 K (Hartree): -458.982176
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1676.9393638751
Atomization energy at 298.15 K (kcal/mol): -1686.776194959
Atomization enthalpy at 298.15 K (kcal/mol): -1696.258483458
Atomization free energy at 298.15 K (kcal/mol): -1561.406799358