Molecule SMILES: CC1OCOC(C)C1=O
Rotational constants A, B, C (GHz): 2.28765, 1.66835, 1.03451
Dipole moment mu (Debye): 1.8516
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1168.0852
Zero-point vibrational energy (Hartree): 0.157958
Internal energy at 0 K (Hartree): -460.185262
Internal energy at 298.15 K (Hartree): -460.176219
Enthalpy at 298.15 K (Hartree): -460.175275
Free energy at 298.15 K (Hartree): -460.21937
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1824.8984559671
Atomization energy at 298.15 K (kcal/mol): -1836.11015927
Atomization enthalpy at 298.15 K (kcal/mol): -1846.7790672881
Atomization free energy at 298.15 K (kcal/mol): -1696.5345874181