Molecule SMILES: O=C(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 6.12145, 1.17084, 1.12975
Dipole moment mu (Debye): 3.2164
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1044.5043
Zero-point vibrational energy (Hartree): 0.10536
Internal energy at 0 K (Hartree): -419.628659
Internal energy at 298.15 K (Hartree): -419.621111
Enthalpy at 298.15 K (Hartree): -419.620167
Free energy at 298.15 K (Hartree): -419.661802
Heat capacity at 298.15 K (cal/mol K): 25.98
Atomization energy at 0 K (kcal/mol): -1380.1583548161
Atomization energy at 298.15 K (kcal/mol): -1387.864792845
Atomization enthalpy at 298.15 K (kcal/mol): -1395.569348347
Atomization free energy at 298.15 K (kcal/mol): -1287.057982031