Molecule SMILES: CC1OCOC1C1CO1
Rotational constants A, B, C (GHz): 2.59764, 1.55397, 1.22073
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1075.5013
Zero-point vibrational energy (Hartree): 0.159422
Internal energy at 0 K (Hartree): -460.135697
Internal energy at 298.15 K (Hartree): -460.127244
Enthalpy at 298.15 K (Hartree): -460.1263
Free energy at 298.15 K (Hartree): -460.169681
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1793.7959723821
Atomization energy at 298.15 K (kcal/mol): -1805.377905995
Atomization enthalpy at 298.15 K (kcal/mol): -1816.046814013
Atomization free energy at 298.15 K (kcal/mol): -1665.354292717