Molecule SMILES: Cc1coc(c1OC)C
Rotational constants A, B, C (GHz): 1.99316, 1.75375, 0.9928
Dipole moment mu (Debye): 1.2987
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1222.8163
Zero-point vibrational energy (Hartree): 0.157349
Internal energy at 0 K (Hartree): -423.052812
Internal energy at 298.15 K (Hartree): -423.04299
Enthalpy at 298.15 K (Hartree): -423.042046
Free energy at 298.15 K (Hartree): -423.087837
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1878.4607416801
Atomization energy at 298.15 K (kcal/mol): -1889.184242981
Atomization enthalpy at 298.15 K (kcal/mol): -1899.8531509991
Atomization free energy at 298.15 K (kcal/mol): -1750.928322556