Molecule SMILES: COC12COC1C2CO
Rotational constants A, B, C (GHz): 2.48023, 1.24032, 0.97261
Dipole moment mu (Debye): 1.8762
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1261.3993
Zero-point vibrational energy (Hartree): 0.157397
Internal energy at 0 K (Hartree): -460.088606
Internal energy at 298.15 K (Hartree): -460.079245
Enthalpy at 298.15 K (Hartree): -460.078301
Free energy at 298.15 K (Hartree): -460.123443
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1764.2459460631
Atomization energy at 298.15 K (kcal/mol): -1775.2581015041
Atomization enthalpy at 298.15 K (kcal/mol): -1785.9270095221
Atomization free energy at 298.15 K (kcal/mol): -1636.339531575